N-(3-amino-4-chlorophenyl)-2-(hexyloxy)benzamide

• ChemBase ID: 23185
• Molecular Formular: C19H23ClN2O2
• Molecular Mass: 346.85112
• Monoisotopic Mass: 346.14480567
• SMILES: C(=O)(c1c(OCCCCCC)cccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: CCCCCCOc1ccccc1C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C19H23ClN2O2/c1-2-3-4-7-12-24-18-9-6-5-8-15(18)19(23)22-14-10-11-16(20)17(21)13-14/h5-6,8-11,13H,2-4,7,12,21H2,1H3,(H,22,23)
• InChIKey: HOHBIWFWHIOYML-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-amino-4-chlorophenyl)-2-(hexyloxy)benzamide
• IUPAC Traditional name: N-(3-amino-4-chlorophenyl)-2-(hexyloxy)benzamide
• Synonyms: N-(3-Amino-4-chlorophenyl)-2-(hexyloxy)benzamide

Database IDs

• MDL Number: MFCD09997350
• PubChem SID: 160986492
• PubChem CID: 28306663

CALCULATED PROPERTIES

• Acid pKa: 12.10398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.895321
• LogD (pH = 7.4): 4.8956027
• Log P: 4.8956146
• Molar Refractivity: 100.6355 cm^3
• Polarizability: 37.66589 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false