N-(5-amino-2-methoxyphenyl)-4-(heptyloxy)benzamide

• ChemBase ID: 22885
• Molecular Formular: C21H28N2O3
• Molecular Mass: 356.45862
• Monoisotopic Mass: 356.20999277
• SMILES: C(=O)(Nc1cc(N)ccc1OC)c1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)Nc1cc(N)ccc1OC
• InChI: InChI=1S/C21H28N2O3/c1-3-4-5-6-7-14-26-18-11-8-16(9-12-18)21(24)23-19-15-17(22)10-13-20(19)25-2/h8-13,15H,3-7,14,22H2,1-2H3,(H,23,24)
• InChIKey: XCOPVVPKYGWZLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997207
• PubChem SID: 160986192
• PubChem CID: 46735801

CALCULATED PROPERTIES

• Acid pKa: 12.22985
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.534863
• LogD (pH = 7.4): 4.577883
• Log P: 4.5784674
• Molar Refractivity: 106.8949 cm^3
• Polarizability: 40.160446 Å^3
• Polar Surface Area: 73.58 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false