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

• ChemBase ID: 35456
• Molecular Formular: C14H21N3O
• Molecular Mass: 247.33604
• Monoisotopic Mass: 247.16846231
• SMILES: N1(C(=O)CNC)CCN(Cc2ccccc2)CC1
• Canonical SMILES: CNCC(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C14H21N3O/c1-15-11-14(18)17-9-7-16(8-10-17)12-13-5-3-2-4-6-13/h2-6,15H,7-12H2,1H3
• InChIKey: ZYURQJVFQLIMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-benzylpiperazin-1-yl)-2-(methylamino)ethan-1-one
• IUPAC Traditional name: 1-(4-benzylpiperazin-1-yl)-2-(methylamino)ethanone
• Synonyms: 1-(4-benzylpiperazin-1-yl)-2-(methylamino)ethanone; N-[2-(4-Benzylpiperazin-1-yl)-2-oxoethyl]-N-methylamine

Database IDs

• MDL Number: MFCD06371774
• PubChem SID: 160998763
• PubChem CID: 2459130

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7780325
• LogD (pH = 7.4): -1.0237238
• Log P: 0.49710706
• Molar Refractivity: 73.0563 cm^3
• Polarizability: 28.596487 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false