3-methoxy-2-(2H3)methyl-N-phenylbenzamide

• ChemBase ID: 173046
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(c(cccc1C(=O)Nc1ccccc1)OC)C
• Canonical SMILES: COc1cccc(c1C)C(=O)Nc1ccccc1
• InChI: InChI=1S/C15H15NO2/c1-11-13(9-6-10-14(11)18-2)15(17)16-12-7-4-3-5-8-12/h3-10H,1-2H3,(H,16,17)
• InChIKey: JMYLVZGGEKBZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methoxy-2-(^2H₃)methyl-N-phenylbenzamide
• IUPAC Traditional name: 3-methoxy-2-(^2H₃)methyl-N-phenylbenzamide
• Synonyms: 3-Methoxy-2-methyl-N-phenylbenzamide-d3

Database IDs

• CAS Number: 1020719-60-1
• PubChem SID: 164228956
• PubChem CID: 45039725

CALCULATED PROPERTIES

• Acid pKa: 12.143454
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.4208806
• LogD (pH = 7.4): 3.4208734
• Log P: 3.4208808
• Molar Refractivity: 73.0959 cm^3
• Polarizability: 27.299755 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Dichloromethane; Ethanol; Methanol
• Apperance: White Crystalline Solid

DETAILS

Toronto Research Chemicals - M264602

3-Methoxy-2-methyl-N-phenylbenzamide is used in the preparation of (aminohydroxyalkyl)piperazine intermediates as HIV protease inhibitors.