N-methyl-3-oxo-N-phenylbutanamide

• ChemBase ID: 260042
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: C(=O)(CC(=O)C)N(c1ccccc1)C
• Canonical SMILES: CN(c1ccccc1)C(=O)CC(=O)C
• InChI: InChI=1S/C11H13NO2/c1-9(13)8-11(14)12(2)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3
• InChIKey: IQYZGBSHBFRNED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-3-oxo-N-phenylbutanamide
• IUPAC Traditional name: N-methyl-3-oxo-N-phenylbutanamide
• Synonyms: N-methyl-3-oxo-N-phenylbutanamide

Database IDs

• MDL Number: MFCD00129141
• PubChem SID: 164315952
• PubChem CID: 75751

CALCULATED PROPERTIES

• Acid pKa: 11.24064
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2968755
• LogD (pH = 7.4): 1.2968136
• Log P: 1.2968762
• Molar Refractivity: 53.9321 cm^3
• Polarizability: 20.802877 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.007

Product Information

• Purity: 95%