4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}aniline

• ChemBase ID: 41748
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: C(=O)(N1CCN(CC1)C/C=C/c1ccccc1)c1ccc(N)cc1
• Canonical SMILES: Nc1ccc(cc1)C(=O)N1CCN(CC1)C/C=C/c1ccccc1
• InChI: InChI=1S/C20H23N3O/c21-19-10-8-18(9-11-19)20(24)23-15-13-22(14-16-23)12-4-7-17-5-2-1-3-6-17/h1-11H,12-16,21H2/b7-4+
• InChIKey: NHMIBCQVTUBROE-QPJJXVBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}aniline; 4-[4-(3-phenylprop-2-en-1-yl)piperazine-1-carbonyl]aniline
• IUPAC Traditional name: 4-{4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbonyl}aniline; 4-[4-(3-phenylprop-2-en-1-yl)piperazine-1-carbonyl]aniline
• Synonyms: (4-Aminophenyl)[4-(3-phenyl-2-propenyl)piperazino] methanone; (4-Aminophenyl)[4-(3-phenyl-2-propenyl)piperazino]methanone

Database IDs

• MDL Number: MFCD06659559
• PubChem SID: 162046511
• PubChem CID: 5706841

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5934572
• LogD (pH = 7.4): 2.5737767
• Log P: 2.6238205
• Molar Refractivity: 100.6115 cm^3
• Polarizability: 37.43796 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 °C; 138°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: > 95%; >95%