2-(4-acetylphenoxy)-N-phenyl-N-(propan-2-yl)acetamide

• ChemBase ID: 231242
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=O)(N(c1ccccc1)C(C)C)COc1ccc(C(=O)C)cc1
• Canonical SMILES: CC(N(c1ccccc1)C(=O)COc1ccc(cc1)C(=O)C)C
• InChI: InChI=1S/C19H21NO3/c1-14(2)20(17-7-5-4-6-8-17)19(22)13-23-18-11-9-16(10-12-18)15(3)21/h4-12,14H,13H2,1-3H3
• InChIKey: MSQDIEJQNUZIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-acetylphenoxy)-N-phenyl-N-(propan-2-yl)acetamide
• IUPAC Traditional name: 2-(4-acetylphenoxy)-N-isopropyl-N-phenylacetamide
• Synonyms: 2-(4-Acetyl-phenoxy)-N-isopropyl-N-phenyl-acetamide

Database IDs

• MDL Number: MFCD00519133
• PubChem SID: 164287152
• PubChem CID: 767686

CALCULATED PROPERTIES

• Acid pKa: 12.649944
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9229562
• LogD (pH = 7.4): 2.9229538
• Log P: 2.9229562
• Molar Refractivity: 89.5692 cm^3
• Polarizability: 34.73576 Å^3
• Polar Surface Area: 46.61 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.461

Product Information

• Purity: 95%