N-(3-amino-4-chlorophenyl)-4-(heptyloxy)benzamide

• ChemBase ID: 23194
• Molecular Formular: C20H25ClN2O2
• Molecular Mass: 360.8777
• Monoisotopic Mass: 360.16045573
• SMILES: C(=O)(Nc1cc(c(cc1)Cl)N)c1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C20H25ClN2O2/c1-2-3-4-5-6-13-25-17-10-7-15(8-11-17)20(24)23-16-9-12-18(21)19(22)14-16/h7-12,14H,2-6,13,22H2,1H3,(H,23,24)
• InChIKey: KWMPOGJSYOTMDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-4-(heptyloxy)benzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-4-(heptyloxy)benzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-4-(heptyloxy)benzamide

Database IDs

• MDL Number: MFCD09997358
• PubChem SID: 160986501
• PubChem CID: 46735835

CALCULATED PROPERTIES

• Acid pKa: 12.70265
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.3399143
• LogD (pH = 7.4): 5.3401775
• Log P: 5.3401833
• Molar Refractivity: 105.2365 cm^3
• Polarizability: 39.504234 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false