methyl 3-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate

• ChemBase ID: 50793
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C(=O)(c1cc(OCCN2CCN(Cc3ccccc3)CC2)ccc1)OC
• Canonical SMILES: COC(=O)c1cccc(c1)OCCN1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C21H26N2O3/c1-25-21(24)19-8-5-9-20(16-19)26-15-14-22-10-12-23(13-11-22)17-18-6-3-2-4-7-18/h2-9,16H,10-15,17H2,1H3
• InChIKey: BYVGJIBTTHSUEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate
• IUPAC Traditional name: methyl 3-[2-(4-benzylpiperazin-1-yl)ethoxy]benzoate
• Synonyms: methyl 3-[2-(4-benzylpiperazino)ethoxy]benzenecarboxylate; Methyl 3-[2-(4-benzylpiperazino)ethoxy]-benzenecarboxylate

Database IDs

• MDL Number: MFCD14581671
• PubChem SID: 162055556
• PubChem CID: 50853286

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7791069
• LogD (pH = 7.4): 2.5536208
• Log P: 3.4092886
• Molar Refractivity: 103.2283 cm^3
• Polarizability: 40.235676 Å^3
• Polar Surface Area: 42.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%