3-(N-octanoylanilino)propanoic acid

C17H25NO3 — CID 60831115

IUPAC3-(N-octanoylanilino)propanoic acid
SMILESCCCCCCCC(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18(14-13-17(20)21)15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,20,21)
InChIKeyFMBPNAHBVPJYFW-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.85
Rot. Bonds10

About 3-(N-octanoylanilino)propanoic acid

3-(N-octanoylanilino)propanoic acid (PubChem CID 60831115) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-(N-octanoylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-octanoylanilino)propanoic acid
PubChem CID60831115
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-(N-octanoylanilino)propanoic acid
SMILESCCCCCCCC(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18(14-13-17(20)21)15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,20,21)
InChIKeyFMBPNAHBVPJYFW-UHFFFAOYSA-N
XLogP3.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-ethyl-N-phenyloctadecanamide
CID 151424183
N-(2-cyanoethyl)-N-phenyloctanamide
CID 43085178
3-(N-heptanoyl-2-methylanilino)propanoic acid
CID 60832644
3-(4-ethyl-N-pentanoylanilino)propanoic acid
CID 82320880
N-[3-(3-methylbutanoylamino)propyl]-N-phenyloctanamide
CID 42702502
2-fluoro-N-[3-(N-octanoylanilino)propyl]benzamide
CID 42702500
3-[N-(butylcarbamoyl)anilino]propanoic acid
CID 60828926
N-methyl-N-phenylnonanamide
CID 54136731
3-[N-(diethylcarbamoyl)anilino]propanoic acid
CID 61186963
N-hexyl-N-pyridin-4-yloctanamide
CID 102480897
octyl(phenyl)carbamic acid
CID 54301990
heptyl 6-(N-ethylanilino)-6-oxohexanoate
CID 91711017

Frequently Asked Questions

What is the IUPAC name of 3-(N-octanoylanilino)propanoic acid?
The IUPAC name of 3-(N-octanoylanilino)propanoic acid (CID 60831115) is 3-(N-octanoylanilino)propanoic acid.
What is the SMILES notation for 3-(N-octanoylanilino)propanoic acid?
The canonical SMILES for 3-(N-octanoylanilino)propanoic acid is CCCCCCCC(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-(N-octanoylanilino)propanoic acid?
The InChIKey is FMBPNAHBVPJYFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-9-12-16(19)18(14-13-17(20)21)15-10-7-6-8-11-15/h6-8,10-11H,2-5,9,12-14H2,1H3,(H,20,21).
What are the key properties of 3-(N-octanoylanilino)propanoic acid?
3-(N-octanoylanilino)propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 3.85, 10 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-octanoylanilino)propanoic acid is sourced from PubChem (CID 60831115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).