N-(3-acetylphenyl)-4-tert-butylbenzamide

• ChemBase ID: 27520
• Molecular Formular: C19H21NO2
• Molecular Mass: 295.37554
• Monoisotopic Mass: 295.15722892
• SMILES: C(=O)(Nc1cc(C(=O)C)ccc1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C19H21NO2/c1-13(21)15-6-5-7-17(12-15)20-18(22)14-8-10-16(11-9-14)19(2,3)4/h5-12H,1-4H3,(H,20,22)
• InChIKey: YVRSOYOPLSUWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-4-tert-butylbenzamide
• IUPAC Traditional name: N-(3-acetylphenyl)-4-tert-butylbenzamide
• Synonyms: N-(3-Acetylphenyl)-4-tert-butylbenzamide

Database IDs

• MDL Number: MFCD00703784
• PubChem SID: 160990827
• PubChem CID: 722882

CALCULATED PROPERTIES

• Acid pKa: 11.063316
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.1678333
• LogD (pH = 7.4): 4.1677446
• Log P: 4.1678343
• Molar Refractivity: 90.6602 cm^3
• Polarizability: 33.967587 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false