N-(5-amino-2-methoxyphenyl)-2-(propan-2-yloxy)benzamide

• ChemBase ID: 22901
• Molecular Formular: C17H20N2O3
• Molecular Mass: 300.3523
• Monoisotopic Mass: 300.14739251
• SMILES: C(=O)(c1c(OC(C)C)cccc1)Nc1cc(N)ccc1OC
• Canonical SMILES: COc1ccc(cc1NC(=O)c1ccccc1OC(C)C)N
• InChI: InChI=1S/C17H20N2O3/c1-11(2)22-15-7-5-4-6-13(15)17(20)19-14-10-12(18)8-9-16(14)21-3/h4-11H,18H2,1-3H3,(H,19,20)
• InChIKey: ZLAMXLVWPUUMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-amino-2-methoxyphenyl)-2-(propan-2-yloxy)benzamide
• IUPAC Traditional name: N-(5-amino-2-methoxyphenyl)-2-isopropoxybenzamide
• Synonyms: N-(5-Amino-2-methoxyphenyl)-2-isopropoxybenzamide

Database IDs

• MDL Number: MFCD09997221
• PubChem SID: 160986208
• PubChem CID: 28306470

CALCULATED PROPERTIES

• Acid pKa: 11.627772
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.6503654
• LogD (pH = 7.4): 2.6936364
• Log P: 2.694245
• Molar Refractivity: 88.3857 cm^3
• Polarizability: 32.795372 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false