4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide

C40H81N3O2 — CID 164875605

IUPAC4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCNCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H81N3O2/c1-5-9-13-17-21-25-35-42(36-26-22-18-14-10-6-2)39(44)31-29-33-41-34-30-32-40(45)43(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h41H,5-38H2,1-4H3
InChIKeyKZVFSSLKEXEIDA-UHFFFAOYSA-N
MW636.11 g/mol
LogP11.24
Rot. Bonds36

About 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide

4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide (PubChem CID 164875605) has the molecular formula C40H81N3O2 and a molecular weight of 636.11 g/mol. Its IUPAC name is 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide.

Molecular Properties

Compound Name4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
PubChem CID164875605
Molecular FormulaC40H81N3O2
Molecular Weight636.11 g/mol
Exact Mass635.63
IUPAC Name4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CCCNCCCC(=O)N(CCCCCCCC)CCCCCCCC
InChIInChI=1S/C40H81N3O2/c1-5-9-13-17-21-25-35-42(36-26-22-18-14-10-6-2)39(44)31-29-33-41-34-30-32-40(45)43(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h41H,5-38H2,1-4H3
InChIKeyKZVFSSLKEXEIDA-UHFFFAOYSA-N
XLogP11.24
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds36
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.11
LogP ≤ 511.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N,N-didecyl-8-(octylamino)octanamide
CID 172581253
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-di(undecyl)pentanamide
CID 532896
N,N-dioctyltetradecanamide
CID 169083302
3-[6-[2-carboxyethyl(tridecanoyl)amino]hexylamino]propanoic acid
CID 21328693
N-butyl-N-octyldecanamide
CID 18913402
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-dipentyl-4-(propan-2-ylamino)butanamide
CID 60947135
6-(octadecylcarbamoylamino)-N,N-dioctylhexanamide
CID 59961361
N,N-bis(2-hydroxyethyl)dodecanamide;2-(2-hydroxyethylamino)ethanol
CID 56843583

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide?
The IUPAC name of 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide (CID 164875605) is 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide.
What is the SMILES notation for 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide?
The canonical SMILES for 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide is CCCCCCCCN(CCCCCCCC)C(=O)CCCNCCCC(=O)N(CCCCCCCC)CCCCCCCC.
What is the InChIKey of 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide?
The InChIKey is KZVFSSLKEXEIDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H81N3O2/c1-5-9-13-17-21-25-35-42(36-26-22-18-14-10-6-2)39(44)31-29-33-41-34-30-32-40(45)43(37-27-23-19-15-11-7-3)38-28-24-20-16-12-8-4/h41H,5-38H2,1-4H3.
What are the key properties of 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide?
4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide has a molecular weight of 636.11 g/mol, XLogP of 11.24, 36 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dioctylamino)-4-oxobutyl]amino]-N,N-dioctylbutanamide is sourced from PubChem (CID 164875605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).