N-(3-acetylphenyl)cyclohexanecarboxamide

• ChemBase ID: 27449
• Molecular Formular: C15H19NO2
• Molecular Mass: 245.31686
• Monoisotopic Mass: 245.14157885
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)C1CCCCC1
• Canonical SMILES: O=C(C1CCCCC1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C15H19NO2/c1-11(17)13-8-5-9-14(10-13)16-15(18)12-6-3-2-4-7-12/h5,8-10,12H,2-4,6-7H2,1H3,(H,16,18)
• InChIKey: AMKWLFXMVSRMCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01429120
• PubChem SID: 160990756
• PubChem CID: 673696

CALCULATED PROPERTIES

• Acid pKa: 13.722707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8821058
• LogD (pH = 7.4): 2.8821058
• Log P: 2.8821058
• Molar Refractivity: 72.526 cm^3
• Polarizability: 27.418827 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