N-(2-phenylethyl)-2-(piperazin-1-yl)acetamide hydrochloride

• ChemBase ID: 73907
• Molecular Formular: C14H22ClN3O
• Molecular Mass: 283.79698
• Monoisotopic Mass: 283.14514002
• SMILES: Cl.N1(CC(=O)NCCc2ccccc2)CCNCC1
• Canonical SMILES: O=C(CN1CCNCC1)NCCc1ccccc1.Cl
• InChI: InChI=1S/C14H21N3O.ClH/c18-14(12-17-10-8-15-9-11-17)16-7-6-13-4-2-1-3-5-13;/h1-5,15H,6-12H2,(H,16,18);1H
• InChIKey: OSYRIXOXLMGVCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-phenylethyl)-2-(piperazin-1-yl)acetamide hydrochloride
• IUPAC Traditional name: N-(2-phenylethyl)-2-(piperazin-1-yl)acetamide hydrochloride
• Synonyms: (1-Phenylethylamino-2-piperazine)ethanone hydrochloride 97%

Database IDs

• MDL Number: MFCD04972588
• PubChem SID: 162038826
• PubChem CID: 17221278

CALCULATED PROPERTIES

• Acid pKa: 15.883764
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4645283
• LogD (pH = 7.4): -0.962605
• Log P: 0.5620922
• Molar Refractivity: 72.9146 cm^3
• Polarizability: 28.598518 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 162-164°C

Safety Information

• Storage Warning: Irritant