N-(3,5-dichlorophenyl)-2-(piperazin-1-yl)acetamide dihydrochloride

• ChemBase ID: 55246
• Molecular Formular: C12H17Cl4N3O
• Molecular Mass: 361.09488
• Monoisotopic Mass: 359.0125729
• SMILES: C(=O)(Nc1cc(cc(c1)Cl)Cl)CN1CCNCC1.Cl.Cl
• Canonical SMILES: O=C(Nc1cc(Cl)cc(c1)Cl)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H15Cl2N3O.2ClH/c13-9-5-10(14)7-11(6-9)16-12(18)8-17-3-1-15-2-4-17;;/h5-7,15H,1-4,8H2,(H,16,18);2*1H
• InChIKey: QASCRYBCGNIGPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dichlorophenyl)-2-(piperazin-1-yl)acetamide dihydrochloride
• IUPAC Traditional name: N-(3,5-dichlorophenyl)-2-(piperazin-1-yl)acetamide dihydrochloride
• Synonyms: N-(3,5-Dichlorophenyl)-2-piperazin-1-ylacetamide dihydrochloride

Database IDs

• MDL Number: MFCD13857444
• PubChem SID: 162060009
• PubChem CID: 56773512

CALCULATED PROPERTIES

• Acid pKa: 12.956876
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.2449872
• LogD (pH = 7.4): 0.25582656
• Log P: 1.7746156
• Molar Refractivity: 74.715 cm^3
• Polarizability: 28.674717 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false