N-(3-acetylphenyl)cyclopentanecarboxamide

• ChemBase ID: 27554
• Molecular Formular: C14H17NO2
• Molecular Mass: 231.29028
• Monoisotopic Mass: 231.12592879
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C1CCCC1
• Canonical SMILES: O=C(C1CCCC1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C14H17NO2/c1-10(16)12-7-4-8-13(9-12)15-14(17)11-5-2-3-6-11/h4,7-9,11H,2-3,5-6H2,1H3,(H,15,17)
• InChIKey: BVNNWIRVMLGTIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)cyclopentanecarboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)cyclopentanecarboxamide
• Synonyms: N-(3-Acetylphenyl)cyclopentanecarboxamide

Database IDs

• MDL Number: MFCD03362685
• PubChem SID: 160990861
• PubChem CID: 887674

CALCULATED PROPERTIES

• Acid pKa: 13.722707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.4375372
• LogD (pH = 7.4): 2.437537
• Log P: 2.4375372
• Molar Refractivity: 67.925 cm^3
• Polarizability: 25.576996 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false