2-acetamido-N-[3-(1H-imidazol-1-yl)propyl]benzamide hydrochloride

• ChemBase ID: 122744
• Molecular Formular: C15H19ClN4O2
• Molecular Mass: 322.78996
• Monoisotopic Mass: 322.11965355
• SMILES: c1(c(NC(=O)C)cccc1)C(=O)NCCCn1cncc1.Cl
• Canonical SMILES: CC(=O)Nc1ccccc1C(=O)NCCCn1cncc1.Cl
• InChI: InChI=1S/C15H18N4O2.ClH/c1-12(20)18-14-6-3-2-5-13(14)15(21)17-7-4-9-19-10-8-16-11-19;/h2-3,5-6,8,10-11H,4,7,9H2,1H3,(H,17,21)(H,18,20);1H
• InChIKey: UCGAHSLSWQPZQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-acetamido-N-[3-(1H-imidazol-1-yl)propyl]benzamide hydrochloride
• IUPAC Traditional name: 2-acetamido-N-[3-(imidazol-1-yl)propyl]benzamide hydrochloride
• Synonyms: N-(3-(1H-imidazol-1-yl)propyl)-2-acetamidobenzamide hydrochloride

Database IDs

• PubChem SID: 162217097
• PubChem CID: 45596174

CALCULATED PROPERTIES

• Acid pKa: 12.77023
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.36932287
• LogD (pH = 7.4): 0.8334921
• Log P: 0.9021592
• Molar Refractivity: 81.702 cm^3
• Polarizability: 29.987896 Å^3
• Polar Surface Area: 76.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl