N-(5-amino-2-methylphenyl)-4-(2-phenoxyethoxy)benzamide

• ChemBase ID: 22782
• Molecular Formular: C22H22N2O3
• Molecular Mass: 362.42168
• Monoisotopic Mass: 362.16304257
• SMILES: C(=O)(Nc1cc(N)ccc1C)c1ccc(cc1)OCCOc1ccccc1
• Canonical SMILES: Nc1ccc(c(c1)NC(=O)c1ccc(cc1)OCCOc1ccccc1)C
• InChI: InChI=1S/C22H22N2O3/c1-16-7-10-18(23)15-21(16)24-22(25)17-8-11-20(12-9-17)27-14-13-26-19-5-3-2-4-6-19/h2-12,15H,13-14,23H2,1H3,(H,24,25)
• InChIKey: XCNZZHNTGYWWGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methylphenyl)-4-(2-phenoxyethoxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methylphenyl)-4-(2-phenoxyethoxy)benzamide
• Synonyms: N-(5-Amino-2-methylphenyl)-4-(2-phenoxyethoxy)-benzamide

Database IDs

• MDL Number: MFCD09997146
• PubChem SID: 160986089
• PubChem CID: 28306372

CALCULATED PROPERTIES

• Acid pKa: 13.168645
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.214776
• LogD (pH = 7.4): 4.2357297
• Log P: 4.2360044
• Molar Refractivity: 108.3485 cm^3
• Polarizability: 40.473343 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false