N-(4-aminophenyl)-3,4,5-trimethoxybenzamide

• ChemBase ID: 22831
• Molecular Formular: C16H18N2O4
• Molecular Mass: 302.32512
• Monoisotopic Mass: 302.12665707
• SMILES: C(=O)(c1cc(c(c(c1)OC)OC)OC)Nc1ccc(N)cc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C16H18N2O4/c1-20-13-8-10(9-14(21-2)15(13)22-3)16(19)18-12-6-4-11(17)5-7-12/h4-9H,17H2,1-3H3,(H,18,19)
• InChIKey: GJOWDJNNECITIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-(4-aminophenyl)-3,4,5-trimethoxybenzamide
• Synonyms: N-(4-Aminophenyl)-3,4,5-trimethoxybenzamide

Database IDs

• MDL Number: MFCD06260730
• PubChem SID: 160986138
• PubChem CID: 5230762

CALCULATED PROPERTIES

• Acid pKa: 12.593656
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7573503
• LogD (pH = 7.4): 1.7631142
• Log P: 1.7631909
• Molar Refractivity: 85.6815 cm^3
• Polarizability: 31.645147 Å^3
• Polar Surface Area: 82.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false