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

• ChemBase ID: 256776
• Molecular Formular: C18H21N3O
• Molecular Mass: 295.37884
• Monoisotopic Mass: 295.16846231
• SMILES: N1(C(=O)Cc2ccc(N)cc2)CCN(CC1)c1ccccc1
• Canonical SMILES: Nc1ccc(cc1)CC(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C18H21N3O/c19-16-8-6-15(7-9-16)14-18(22)21-12-10-20(11-13-21)17-4-2-1-3-5-17/h1-9H,10-14,19H2
• InChIKey: GZEGOYJRUVXRMT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 2-(4-aminophenyl)-1-(4-phenylpiperazin-1-yl)ethanone
• Synonyms: 4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]aniline

Database IDs

• MDL Number: MFCD09809166
• PubChem SID: 164312686
• PubChem CID: 20113100

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.1281328
• LogD (pH = 7.4): 2.1602938
• Log P: 2.1607175
• Molar Refractivity: 90.2302 cm^3
• Polarizability: 33.73815 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): 2.638

Product Information

• Purity: 95%