ethyl 2-(4-benzylpiperazin-1-yl)-2-phenylacetate

• ChemBase ID: 40895
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: N1(C(C(=O)OCC)c2ccccc2)CCN(Cc2ccccc2)CC1
• Canonical SMILES: CCOC(=O)C(c1ccccc1)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-2-25-21(24)20(19-11-7-4-8-12-19)23-15-13-22(14-16-23)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3
• InChIKey: MTPIBXSABLGXRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-benzylpiperazin-1-yl)-2-phenylacetate
• IUPAC Traditional name: ethyl 2-(4-benzylpiperazin-1-yl)-2-phenylacetate
• Synonyms: Ethyl 2-(4-benzylpiperazino)-2-phenylacetate

Database IDs

• MDL Number: MFCD04117802
• PubChem SID: 162045658
• PubChem CID: 2763703

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4249061
• LogD (pH = 7.4): 3.1501153
• Log P: 3.6788769
• Molar Refractivity: 100.611 cm^3
• Polarizability: 39.603558 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%