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

• ChemBase ID: 23669
• Molecular Formular: C17H22N2O4
• Molecular Mass: 318.36758
• Monoisotopic Mass: 318.15795719
• SMILES: C(=O)(C1C(C(=O)O)CCCC1)Nc1cc(NC(=O)CC)ccc1
• Canonical SMILES: CCC(=O)Nc1cccc(c1)NC(=O)C1CCCCC1C(=O)O
• InChI: InChI=1S/C17H22N2O4/c1-2-15(20)18-11-6-5-7-12(10-11)19-16(21)13-8-3-4-9-14(13)17(22)23/h5-7,10,13-14H,2-4,8-9H2,1H3,(H,18,20)(H,19,21)(H,22,23)
• InChIKey: ANTKEBIRBMVVEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09428400
• PubChem SID: 160986976
• PubChem CID: 17188258

CALCULATED PROPERTIES

• Acid pKa: 4.1839995
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.1516091
• LogD (pH = 7.4): -0.55883074
• Log P: 2.485449
• Molar Refractivity: 87.853 cm^3
• Polarizability: 32.797855 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false