N-(2,6-diethylphenyl)-3-oxo-3-phenylpropanamide

• ChemBase ID: 242188
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C(=O)(CC(=O)c1ccccc1)Nc1c(cccc1CC)CC
• Canonical SMILES: CCc1cccc(c1NC(=O)CC(=O)c1ccccc1)CC
• InChI: InChI=1S/C19H21NO2/c1-3-14-11-8-12-15(4-2)19(14)20-18(22)13-17(21)16-9-6-5-7-10-16/h5-12H,3-4,13H2,1-2H3,(H,20,22)
• InChIKey: SHHJMFQTFLCFFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-diethylphenyl)-3-oxo-3-phenylpropanamide
• IUPAC Traditional name: N-(2,6-diethylphenyl)-3-oxo-3-phenylpropanamide
• Synonyms: N-(2,6-diethylphenyl)-3-oxo-3-phenylpropanamide

Database IDs

• CAS Number: 40624-79-1
• MDL Number: MFCD06369050
• PubChem SID: 164298098
• PubChem CID: 2447479

CALCULATED PROPERTIES

• Acid pKa: 11.612585
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.7734036
• LogD (pH = 7.4): 4.7733774
• Log P: 4.7734036
• Molar Refractivity: 90.3666 cm^3
• Polarizability: 33.91722 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.667

Product Information

• Purity: 95%