N-(3,5-dimethoxyphenyl)-4-methylbenzamide

• ChemBase ID: 299669
• Molecular Formular: C16H17NO3
• Molecular Mass: 271.31108
• Monoisotopic Mass: 271.12084341
• SMILES: Cc1ccc(cc1)C(=O)Nc1cc(cc(c1)OC)OC
• Canonical SMILES: COc1cc(cc(c1)OC)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H17NO3/c1-11-4-6-12(7-5-11)16(18)17-13-8-14(19-2)10-15(9-13)20-3/h4-10H,1-3H3,(H,17,18)
• InChIKey: KDNPWQRWSNQBKI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-4-methylbenzamide
• Synonyms: N-(3,5-Dimethoxyphenyl)-4-methylbenzamide

Database IDs

• CAS Number: 423732-02-9
• MDL Number: MFCD00751197
• PubChem SID: 180685200
• PubChem CID: 1356498

CALCULATED PROPERTIES

• Acid pKa: 13.865362
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2632096
• LogD (pH = 7.4): 3.2632093
• Log P: 3.2632096
• Molar Refractivity: 79.5591 cm^3
• Polarizability: 29.733274 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501

Product Information

• Purity: 97%