3-[N-(butylcarbamoyl)anilino]propanoic acid

C14H20N2O3 — CID 60828926

IUPAC3-[N-(butylcarbamoyl)anilino]propanoic acid
SMILESCCCCNC(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-2-3-10-15-14(19)16(11-9-13(17)18)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,15,19)(H,17,18)
InChIKeyXSBVKDQJCANRKH-UHFFFAOYSA-N
MW264.32 g/mol
LogP2.48
Rot. Bonds7

About 3-[N-(butylcarbamoyl)anilino]propanoic acid

3-[N-(butylcarbamoyl)anilino]propanoic acid (PubChem CID 60828926) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 3-[N-(butylcarbamoyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[N-(butylcarbamoyl)anilino]propanoic acid
PubChem CID60828926
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name3-[N-(butylcarbamoyl)anilino]propanoic acid
SMILESCCCCNC(=O)N(CCC(=O)O)c1ccccc1
InChIInChI=1S/C14H20N2O3/c1-2-3-10-15-14(19)16(11-9-13(17)18)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,15,19)(H,17,18)
InChIKeyXSBVKDQJCANRKH-UHFFFAOYSA-N
XLogP2.48
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 52.48
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

1-(3-amino-3-sulfanylidenepropyl)-3-butyl-1-phenylurea
CID 28787290
1-(3-aminopropyl)-3-butyl-1-phenylurea
CID 43135983
3-[N-(3-aminopropylcarbamoyl)anilino]propanoic acid
CID 62275370
3-[N-(2-methoxyethylcarbamoyl)anilino]propanoic acid
CID 61187915
4-[N-(3-methylsulfanylpropylcarbamoyl)anilino]butanoic acid
CID 63958568
3-(N-octanoylanilino)propanoic acid
CID 60831115
4-[[butyl(phenyl)carbamoyl]amino]-2-hydroxybutanoic acid
CID 107840212
1-(3-aminophenyl)-3-butyl-1-propylurea
CID 63230297
2-[N-(butylcarbamoyl)-4-chloroanilino]acetic acid
CID 60830139
4-[N-(2-methylpropylcarbamoyl)anilino]butanoic acid
CID 61188835
2-[N-(3-propoxypropylcarbamoyl)anilino]acetic acid
CID 82941568
1-ethyl-1-phenyl-3-(3-phenylpropyl)urea
CID 108990490

Frequently Asked Questions

What is the IUPAC name of 3-[N-(butylcarbamoyl)anilino]propanoic acid?
The IUPAC name of 3-[N-(butylcarbamoyl)anilino]propanoic acid (CID 60828926) is 3-[N-(butylcarbamoyl)anilino]propanoic acid.
What is the SMILES notation for 3-[N-(butylcarbamoyl)anilino]propanoic acid?
The canonical SMILES for 3-[N-(butylcarbamoyl)anilino]propanoic acid is CCCCNC(=O)N(CCC(=O)O)c1ccccc1.
What is the InChIKey of 3-[N-(butylcarbamoyl)anilino]propanoic acid?
The InChIKey is XSBVKDQJCANRKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-2-3-10-15-14(19)16(11-9-13(17)18)12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3,(H,15,19)(H,17,18).
What are the key properties of 3-[N-(butylcarbamoyl)anilino]propanoic acid?
3-[N-(butylcarbamoyl)anilino]propanoic acid has a molecular weight of 264.32 g/mol, XLogP of 2.48, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-(butylcarbamoyl)anilino]propanoic acid is sourced from PubChem (CID 60828926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).