N-(5-amino-2-methylphenyl)-3,4,5-trimethoxybenzamide

• ChemBase ID: 22727
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: C(=O)(Nc1cc(N)ccc1C)c1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Nc1cc(N)ccc1C
• InChI: InChI=1S/C17H20N2O4/c1-10-5-6-12(18)9-13(10)19-17(20)11-7-14(21-2)16(23-4)15(8-11)22-3/h5-9H,18H2,1-4H3,(H,19,20)
• InChIKey: RSDQJMSPUYRXDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-3,4,5-trimethoxybenzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-3,4,5-trimethoxybenzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-3,4,5-trimethoxybenzamide

Database IDs

• MDL Number: MFCD09047308
• PubChem SID: 160986034
• PubChem CID: 16774896

CALCULATED PROPERTIES

• Acid pKa: 12.918211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 2.2621748
• LogD (pH = 7.4): 2.276426
• Log P: 2.2766123
• Molar Refractivity: 90.7227 cm^3
• Polarizability: 33.407425 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