1-ethyl-3-[(2-phenylphenyl)methyl]piperazin-2-one

• ChemBase ID: 61982
• Molecular Formular: C19H22N2O
• Molecular Mass: 294.39078
• Monoisotopic Mass: 294.17321333
• SMILES: C1(=O)N(CCNC1Cc1c(c2ccccc2)cccc1)CC
• Canonical SMILES: CCN1CCNC(C1=O)Cc1ccccc1c1ccccc1
• InChI: InChI=1S/C19H22N2O/c1-2-21-13-12-20-18(19(21)22)14-16-10-6-7-11-17(16)15-8-4-3-5-9-15/h3-11,18,20H,2,12-14H2,1H3
• InChIKey: YBDHCJHLHZMKIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-3-[(2-phenylphenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 1-ethyl-3-[(2-phenylphenyl)methyl]piperazin-2-one
• Synonyms: 3-Biphenyl-2-ylmethyl-1-ethyl-piperazin-2-one

Database IDs

• MDL Number: MFCD21605764
• PubChem SID: 162027721
• PubChem CID: 71298531

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4922099
• LogD (pH = 7.4): 2.8420482
• Log P: 2.9831133
• Molar Refractivity: 89.4223 cm^3
• Polarizability: 36.257545 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false