2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethan-1-one

• ChemBase ID: 123845
• Molecular Formular: C13H19N3O
• Molecular Mass: 233.30946
• Monoisotopic Mass: 233.15281224
• SMILES: N1(C(=O)CNC)CCN(CC1)c1ccccc1
• Canonical SMILES: CNCC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C13H19N3O/c1-14-11-13(17)16-9-7-15(8-10-16)12-5-3-2-4-6-12/h2-6,14H,7-11H2,1H3
• InChIKey: RTWBLQBLQPNXID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethanone
• Synonyms: 2-(methylamino)-1-(4-phenylpiperazin-1-yl)ethanone

Database IDs

• PubChem SID: 162218198
• PubChem CID: 24710570

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.315765
• LogD (pH = 7.4): -0.7606733
• Log P: 0.66375417
• Molar Refractivity: 68.9422 cm^3
• Polarizability: 26.365038 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true