Consensus flow list

(1r,2s,5r)-5-methyl-2-(propan-2-yl)-n-[2-(pyridin-2-yl)ethyl]cyclohexanecarboxamide

fo-57f55f86dcf9333d

Identity

Type
NeutralMolecule
CAS
847565-09-7
EC
700-097-6
Origin
EF 3.1 hybrid_name_cas_v1
Changes
55 across every transformer

Structure

Structure diagram for (1r,2s,5r)-5-methyl-2-(propan-2-yl)-n-[2-(pyridin-2-yl)ethyl]cyclohexanecarboxamide

This substance carries 2 candidate structures; the diagram is the first one RDKit could parse, not a settled answer.

Alternative labels

3

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string WXABJFUNSDXVNH-HYVNUMGLSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C18H28N2O/c1-13(2)16-8-7-14(3)12-17(16)18(21)20-11-9-15-6-4-5-10-19-15/h4-6,10,13-14,16-17H,7-9,11-12H2,1-3H3,(H,20,21)/t14-,16+,17-/m1/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CC(C)[C@@H]1CC[C@@H](C)C[C@H]1C(=O)NCCc1ccccn1
IUPAC name chemrof:IUPAC_name rel-(1R,2S,5R)-5-Methyl-2-(1-methylethyl)-N-[2-(2-pyridinyl)ethyl]cyclohexanecarboxamide
Molecular formula chemrof:molecular_formula C18H28N2O
Molecular mass chemrof:molecular_mass 288.435
Monoisotopic mass chemrof:monoisotopic_mass 288.220164
SMILES string chemrof:smiles_string CC1CCC(C(C)C)C(C(=O)NCCc2ccccn2)C1

Known URLs

13

Where else this substance is described. Collected while the pipeline resolved it — from ChEBI's cross-references, from PubChem's identifier list, and from the CAS number — so a link here is a record the merge actually read, not a search it suggests.

Resource URL Recorded by
CAS Common Chemistry https://commonchemistry.cas.org/detail?cas_rn=847565-09-7 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.117.781 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID201020362 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID701345909 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID90239105 enrich_references.pubchem_identifier_url
femaflavor.org https://www.femaflavor.org/flavor-library/n-2-pyridin-2-ylethyl-3-p-menthanecarboxamide enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/Q9D238BJO7 enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.979.195C enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J3.209.220I enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/25126651 enrich_references.pubchem_compound
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/56969824 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q106729125 enrich_references.pubchem_identifier_url
wikidata.org https://www.wikidata.org/wiki/Q27287145 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
c3189d0b-542d-4708-a09b-69e2b3525d30 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
2de6d771-1d67-4ce7-9018-94d10c5ebca7 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
2db519ff-3d2e-462e-86bd-6d3facb0b8a1 Environmental → Air → Indoor EF 3.1 kg 2
3e7ae348-a962-4b72-8699-d950ae1f748f Environmental → Air → Long-term EF 3.1 kg 0
e2db0bde-ae0d-43b1-80d2-cc0eba09604a Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
913af9f0-426f-4900-a971-f8f9ac9d92a9 Environmental → Air → Unknown EF 3.1 kg 2
bb23bf2d-ff76-4ba9-ae1c-dfa56736059b Environmental → Ground → Agricultural EF 3.1 kg 2
878556c8-c1f1-4883-bf6a-434eef4d4677 Environmental → Ground → Non-agricultural EF 3.1 kg 2
19327eb2-9812-48c7-8d77-4b4afcea2ccd Environmental → Ground → Unknown EF 3.1 kg 2
36af2dd4-28a3-4ef8-8b8e-2e3e54afcd0e Environmental → Water → Long-term EF 3.1 kg 0
414dd104-0ab1-4d8f-ac68-afb7d756119a Environmental → Water → Ocean EF 3.1 kg 2
dd01c936-13b2-4236-92a5-75d1ca4eb0cc Environmental → Water → Surface water EF 3.1 kg 2
7760f26a-3867-4f6b-9a97-54d19cefaf58 Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (55 changes)

Open the changes page

Full record

Flow object JSON 
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      "types": [
        "https://w3id.org/chemrof/NeutralMolecule"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "semantic_typing.classify",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:wasDerivedFrom": "semantic_typing.rule.neutral_molecule"
      }
    }
  },
  "classifications": {
    "http://semanticscience.org/resource/CHEMINF_000446": {
      "@value": [
        "847565-09-7"
      ],
      "rdfs:seeAlso": [
        "https://commonchemistry.cas.org/detail?cas_rn=847565-09-7"
      ],
      "http://www.w3.org/2004/02/skos/core#exactMatch": [
        {
          "@id": "https://commonchemistry.cas.org/detail?cas_rn=847565-09-7"
        }
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "cas_numbers"
      }
    },
    "http://semanticscience.org/resource/CHEMINF_000447": {
      "@value": [
        "700-097-6"
      ],
      "rdfs:seeAlso": [
        "https://echa.europa.eu/search-for-chemicals?query=700-097-6"
      ],
      "provenance": {
        "prov:wasGeneratedBy": "hybrid_name_cas_v1",
        "prov:wasAttributedTo": "consensus-flow-list",
        "prov:hadPrimarySource": [
          "EF 3.1"
        ],
        "prov:wasDerivedFrom": "ec_numbers"
      }
    }
  },
  "origin_qualifier": null,
  "parent_flow_object_id": null,
  "parent_intervention_id": null,
  "@type": [
    "https://w3id.org/chemrof/NeutralMolecule"
  ]
}

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