Consensus flow list

(2s)-n, N’-dibutyl-2-(2-ethylhexanamido)pentanediamide

fo-0b09ead8223c1ff6

Identity

Type
NeutralMolecule
CAS
486455-65-6
EC
700-664-8
Origin
EF 3.1 hybrid_name_cas_v1
Changes
56 across every transformer

Structure

Structure diagram for (2s)-n, N’-dibutyl-2-(2-ethylhexanamido)pentanediamide

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

Alternative labels

4

Properties

PropertyValue
InChI2D key string chemrof:inchi2d_key_string OVUBDKNXJHOLMI-ZVAWYAOSSA-N
InChI2D string chemrof:inchi2d_string InChI=1S/C21H41N3O3/c1-5-9-12-17(8-4)20(26)24-18(21(27)23-16-11-7-3)13-14-19(25)22-15-10-6-2/h17-18H,5-16H2,1-4H3,(H,22,25)(H,23,27)(H,24,26)/t17?,18-/m0/s1
Isomeric SMILES string chemrof:isomeric_smiles_string CCCCNC(=O)CC[C@H](NC(=O)C(CC)CCCC)C(=O)NCCCC
IUPAC name chemrof:IUPAC_name (2S)-N1,N5-Dibutyl-2-[(2-ethyl-1-oxohexyl)amino]pentanediamide
Molecular formula chemrof:molecular_formula C21H41N3O3
Molecular mass chemrof:molecular_mass 383.577
Monoisotopic mass chemrof:monoisotopic_mass 383.314792
SMILES string chemrof:smiles_string CCCCNC(=O)CCC(NC(=O)C(CC)CCCC)C(=O)NCCCC

Known URLs

7

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=486455-65-6 enrich_references.pubchem_identifier_url
chem.echa.europa.eu https://chem.echa.europa.eu/100.217.026 enrich_references.pubchem_identifier_url
comptox.epa.gov https://comptox.epa.gov/dashboard/DTXSID10197571 enrich_references.pubchem_identifier_url
gsrs.ncats.nih.gov https://gsrs.ncats.nih.gov/ginas/app/beta/substances/0IAF2L30VS enrich_references.pubchem_identifier_url
jglobal.jst.go.jp http://jglobal.jst.go.jp/en/redirect?Nikkaji_No=J2.479.191B enrich_references.pubchem_identifier_url
PubChem https://pubchem.ncbi.nlm.nih.gov/compound/11417726 enrich_references.pubchem_compound
wikidata.org https://www.wikidata.org/wiki/Q27236817 enrich_references.pubchem_identifier_url

Elementary flows

13
Flow Context Source Unit CFs
67568023-2f9a-4876-9efc-7d20ca591d82 Environmental → Air → Aircraft cruise height EF 3.1 kg 2
bd785d0b-fe14-4bd9-bf7a-3f6fb6192bd9 Environmental → Air → Ground level → Urban (>1000 people/square mile) EF 3.1 kg 2
1c226b59-765b-45ba-9f9e-7b4caebb038b Environmental → Air → Indoor EF 3.1 kg 2
2e596315-30d0-49c8-93e3-636a45707792 Environmental → Air → Long-term EF 3.1 kg 0
30ee23a2-acbd-4037-aeda-fd611c46d641 Environmental → Air → Medium stack, <150 meters → Rural (<1000 people/square mile) EF 3.1 kg 2
7b5f59f1-43ec-4953-b2b8-6553b4b7414d Environmental → Air → Unknown EF 3.1 kg 2
8c28dc84-d47c-4e59-80fb-7e4a9e6b4b72 Environmental → Ground → Agricultural EF 3.1 kg 2
dbd5a9a3-d1e1-487a-9a17-805d8aa0c16f Environmental → Ground → Non-agricultural EF 3.1 kg 2
de5c2d35-a7fb-426a-bead-d144be5f1ef4 Environmental → Ground → Unknown EF 3.1 kg 2
14521385-850d-40cb-8ecb-ec3c394d6b3e Environmental → Water → Long-term EF 3.1 kg 0
39d55678-45c3-4115-80a4-6c73d60f4d84 Environmental → Water → Ocean EF 3.1 kg 2
dc34fb7d-8bcc-4af1-8bde-2b0190aa9726 Environmental → Water → Surface water EF 3.1 kg 2
810b56af-38da-444f-a499-72caec437dda Environmental → Water → Unknown EF 3.1 kg 2

History

Everything that changed this substance (56 changes)

Open the changes page

Full record

Flow object JSON 
{
  "flow_object_id": "fo-0b09ead8223c1ff6",
  "prefLabel": [
    {
      "@value": "(2s)-n, N’-dibutyl-2-(2-ethylhexanamido)pentanediamide",
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      "@lang": "en",
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        "prov:wasDerivedFrom": "legacy name field"
      }
    }
  ],
  "altLabel": [
    {
      "@value": "(2S)-N1,N5-Dibutyl-2-[(2-ethyl-1-oxohexyl)amino]pentanediamide",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Dibutyl ethylhexanoyl glutamide",
      "@language": "en",
      "@lang": "en",
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        ],
        "prov:wasDerivedFrom": "common chemistry CAS lookup"
      }
    },
    {
      "@value": "Pentanediamide, N,N′-dibutyl-2-[(2-ethyl-1-oxohexyl)amino]-, (2S)-",
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    },
    {
      "@value": "Pentanediamide, N1,N5-dibutyl-2-[(2-ethyl-1-oxohexyl)amino]-, (2S)-",
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}

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