N-(4-ethoxyphenyl)-4-methylbenzamide

• ChemBase ID: 299882
• Molecular Formular: C16H17NO2
• Molecular Mass: 255.31168
• Monoisotopic Mass: 255.12592879
• SMILES: CCOc1ccc(cc1)NC(=O)c1ccc(cc1)C
• Canonical SMILES: CCOc1ccc(cc1)NC(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H17NO2/c1-3-19-15-10-8-14(9-11-15)17-16(18)13-6-4-12(2)5-7-13/h4-11H,3H2,1-2H3,(H,17,18)
• InChIKey: PAWLYASYXKLNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-4-methylbenzamide
• IUPAC Traditional name: N-(4-ethoxyphenyl)-4-methylbenzamide
• Synonyms: N-(4-Ethoxyphenyl)-4-methylbenzamide

Database IDs

• CAS Number: 88234-27-9
• PubChem SID: 180685413
• PubChem CID: 668816

CALCULATED PROPERTIES

• Acid pKa: 14.334461
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.7776887
• LogD (pH = 7.4): 3.7776887
• Log P: 3.7776887
• Molar Refractivity: 77.8445 cm^3
• Polarizability: 29.06415 Å^3
• Polar Surface Area: 38.33 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
• 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%