2-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide hydrochloride

• ChemBase ID: 14450
• Molecular Formular: C13H19Cl2N3O
• Molecular Mass: 304.21546
• Monoisotopic Mass: 303.0905176
• SMILES: c1(N2CCN(CC2)C)ccc(cc1)NC(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)Nc1ccc(cc1)N1CCN(CC1)C.Cl
• InChI: InChI=1S/C13H18ClN3O.ClH/c1-16-6-8-17(9-7-16)12-4-2-11(3-5-12)15-13(18)10-14;/h2-5H,6-10H2,1H3,(H,15,18);1H
• InChIKey: FTYDJVCNPPTFTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide hydrochloride
• IUPAC Traditional name: 2-chloro-N-[4-(4-methylpiperazin-1-yl)phenyl]acetamide hydrochloride
• Synonyms: 2-Chloro-N-[4-(4-methyl-piperazin-1-yl)-phenyl]-acetamide hydrochloride

Database IDs

• MDL Number: MFCD06800433
• PubChem SID: 160977757
• PubChem CID: 45074877

CALCULATED PROPERTIES

• Acid pKa: 14.81686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62714845
• LogD (pH = 7.4): 1.1153728
• Log P: 1.7034634
• Molar Refractivity: 76.1529 cm^3
• Polarizability: 28.179108 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false