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

• ChemBase ID: 23190
• Molecular Formular: C18H21ClN2O2
• Molecular Mass: 332.82454
• Monoisotopic Mass: 332.1291556
• SMILES: C(=O)(c1c(OCCCCC)cccc1)Nc1cc(c(cc1)Cl)N
• Canonical SMILES: CCCCCOc1ccccc1C(=O)Nc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C18H21ClN2O2/c1-2-3-6-11-23-17-8-5-4-7-14(17)18(22)21-13-9-10-15(19)16(20)12-13/h4-5,7-10,12H,2-3,6,11,20H2,1H3,(H,21,22)
• InChIKey: IWDXDXRJWFTMLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997355
• PubChem SID: 160986497
• PubChem CID: 28306669

CALCULATED PROPERTIES

• Acid pKa: 12.10398
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.4507523
• LogD (pH = 7.4): 4.451034
• Log P: 4.451046
• Molar Refractivity: 96.0345 cm^3
• Polarizability: 35.82543 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false