N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide hydrochloride

• ChemBase ID: 251627
• Molecular Formular: C19H23Cl2N3O
• Molecular Mass: 380.31142
• Monoisotopic Mass: 379.12181773
• SMILES: N1(c2ccc(NC(=O)CCl)cc2)CCN(Cc2ccccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCN(CC1)Cc1ccccc1.Cl
• InChI: InChI=1S/C19H22ClN3O.ClH/c20-14-19(24)21-17-6-8-18(9-7-17)23-12-10-22(11-13-23)15-16-4-2-1-3-5-16;/h1-9H,10-15H2,(H,21,24);1H
• InChIKey: DVWBUKWSAWMONM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide hydrochloride
• IUPAC Traditional name: N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide hydrochloride
• Synonyms: N-[4-(4-benzylpiperazin-1-yl)phenyl]-2-chloroacetamide hydrochloride

Database IDs

• MDL Number: MFCD08692491
• PubChem SID: 164307537
• PubChem CID: 16382670

CALCULATED PROPERTIES

• Acid pKa: 14.816856
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8591645
• LogD (pH = 7.4): 2.631624
• Log P: 3.4279366
• Molar Refractivity: 100.7655 cm^3
• Polarizability: 37.760006 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.947

Product Information

• Purity: 95%
• Salt Data: HCl