2-[(3-butanamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid

• ChemBase ID: 23671
• Molecular Formular: C18H24N2O4
• Molecular Mass: 332.39416
• Monoisotopic Mass: 332.17360726
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(NC(=O)CCC)ccc1
• Canonical SMILES: CCCC(=O)Nc1cccc(c1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C18H24N2O4/c1-2-6-16(21)19-12-7-5-8-13(11-12)20-17(22)14-9-3-4-10-15(14)18(23)24/h5,7-8,11,14-15H,2-4,6,9-10H2,1H3,(H,19,21)(H,20,22)(H,23,24)
• InChIKey: QJVNFJBNQAOOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-butanamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• IUPAC Traditional name: 2-[(3-butanamidophenyl)carbamoyl]cyclohexane-1-carboxylic acid
• Synonyms: 2-{[3-(Butyrylamino)anilino]-carbonyl}cyclohexanecarboxylic acid

Database IDs

• MDL Number: MFCD09427727
• PubChem SID: 160986978
• PubChem CID: 17187563

CALCULATED PROPERTIES

• Acid pKa: 4.1839843
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5961632
• LogD (pH = 7.4): -0.11427241
• Log P: 2.9300177
• Molar Refractivity: 92.454 cm^3
• Polarizability: 34.631886 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false