2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide hydrochloride

• ChemBase ID: 251575
• Molecular Formular: C16H23Cl2N3O2
• Molecular Mass: 360.27872
• Monoisotopic Mass: 359.11673235
• SMILES: N1(C(=O)CCl)CCN(CC(=O)Nc2c(CC)cccc2)CC1.Cl
• Canonical SMILES: ClCC(=O)N1CCN(CC1)CC(=O)Nc1ccccc1CC.Cl
• InChI: InChI=1S/C16H22ClN3O2.ClH/c1-2-13-5-3-4-6-14(13)18-15(21)12-19-7-9-20(10-8-19)16(22)11-17;/h3-6H,2,7-12H2,1H3,(H,18,21);1H
• InChIKey: ZKGGZAKSCCEEGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide hydrochloride
• IUPAC Traditional name: 2-[4-(2-chloroacetyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide hydrochloride
• Synonyms: 2-[4-(chloroacetyl)piperazin-1-yl]-N-(2-ethylphenyl)acetamide hydrochloride

Database IDs

• MDL Number: MFCD08457587
• PubChem SID: 164307485
• PubChem CID: 16337183

CALCULATED PROPERTIES

• Acid pKa: 13.574274
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6139328
• LogD (pH = 7.4): 1.6710235
• Log P: 1.6718024
• Molar Refractivity: 89.0667 cm^3
• Polarizability: 33.710335 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.644

Product Information

• Purity: 95%
• Salt Data: HCl