N-(4-aminophenyl)-4-(heptyloxy)benzamide

• ChemBase ID: 23375
• Molecular Formular: C20H26N2O2
• Molecular Mass: 326.43264
• Monoisotopic Mass: 326.19942808
• SMILES: C(=O)(Nc1ccc(N)cc1)c1ccc(cc1)OCCCCCCC
• Canonical SMILES: CCCCCCCOc1ccc(cc1)C(=O)Nc1ccc(cc1)N
• InChI: InChI=1S/C20H26N2O2/c1-2-3-4-5-6-15-24-19-13-7-16(8-14-19)20(23)22-18-11-9-17(21)10-12-18/h7-14H,2-6,15,21H2,1H3,(H,22,23)
• InChIKey: IATSXGFPGVFXBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-aminophenyl)-4-(heptyloxy)benzamide
• IUPAC Traditional name: N-(4-aminophenyl)-4-(heptyloxy)benzamide
• Synonyms: N-(4-Aminophenyl)-4-(heptyloxy)benzamide

Database IDs

• MDL Number: MFCD09997445
• PubChem SID: 160986682
• PubChem CID: 46735856

CALCULATED PROPERTIES

• Acid pKa: 12.846745
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.727183
• LogD (pH = 7.4): 4.736023
• Log P: 4.7361383
• Molar Refractivity: 100.4317 cm^3
• Polarizability: 37.651047 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false