3-[4-(octanoylamino)phenyl]propanoic acid

C17H25NO3 — CID 81370098

IUPAC3-[4-(octanoylamino)phenyl]propanoic acid
SMILESCCCCCCCC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-16(19)18-15-11-8-14(9-12-15)10-13-17(20)21/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)(H,20,21)
InChIKeyKOVBRAMAEZAUPM-UHFFFAOYSA-N
MW291.39 g/mol
LogP4.00
Rot. Bonds10

About 3-[4-(octanoylamino)phenyl]propanoic acid

3-[4-(octanoylamino)phenyl]propanoic acid (PubChem CID 81370098) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 3-[4-(octanoylamino)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(octanoylamino)phenyl]propanoic acid
PubChem CID81370098
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name3-[4-(octanoylamino)phenyl]propanoic acid
SMILESCCCCCCCC(=O)Nc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C17H25NO3/c1-2-3-4-5-6-7-16(19)18-15-11-8-14(9-12-15)10-13-17(20)21/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)(H,20,21)
InChIKeyKOVBRAMAEZAUPM-UHFFFAOYSA-N
XLogP4.00
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(4-heptylphenyl)heptanamide
CID 101077737
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
6-amino-N-(4-pentylphenyl)hexanamide
CID 61248961
N-phenylpentacosanamide
CID 19025260
N-phenylheptatetracontanamide
CID 150503307
N-(4-butylphenyl)-4-phenylbutanamide
CID 7313944
4-amino-N-(4-pentylphenyl)butanamide
CID 61248586
N-(4-acetamidophenyl)hexanamide
CID 4953736
formamide;N-phenylheptanamide
CID 143464966
2-[4-[3-(4-octadecoxyphenyl)propanoylamino]phenyl]acetic acid
CID 139918168
8-[4-(hydroxymethyl)anilino]-8-oxooctanoic acid
CID 57326777
N-(4-chlorophenyl)tridecanamide
CID 4195215

Frequently Asked Questions

What is the IUPAC name of 3-[4-(octanoylamino)phenyl]propanoic acid?
The IUPAC name of 3-[4-(octanoylamino)phenyl]propanoic acid (CID 81370098) is 3-[4-(octanoylamino)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(octanoylamino)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(octanoylamino)phenyl]propanoic acid is CCCCCCCC(=O)Nc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(octanoylamino)phenyl]propanoic acid?
The InChIKey is KOVBRAMAEZAUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-2-3-4-5-6-7-16(19)18-15-11-8-14(9-12-15)10-13-17(20)21/h8-9,11-12H,2-7,10,13H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 3-[4-(octanoylamino)phenyl]propanoic acid?
3-[4-(octanoylamino)phenyl]propanoic acid has a molecular weight of 291.39 g/mol, XLogP of 4.00, 10 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(octanoylamino)phenyl]propanoic acid is sourced from PubChem (CID 81370098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).