1-(4-methylpiperazin-1-yl)-2-(piperazin-1-yl)ethan-1-one

• ChemBase ID: 35407
• Molecular Formular: C11H22N4O
• Molecular Mass: 226.31858
• Monoisotopic Mass: 226.17936134
• SMILES: N1(C(=O)CN2CCNCC2)CCN(CC1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)CN1CCNCC1
• InChI: InChI=1S/C11H22N4O/c1-13-6-8-15(9-7-13)11(16)10-14-4-2-12-3-5-14/h12H,2-10H2,1H3
• InChIKey: YKBNLKDKAFTDRN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylpiperazin-1-yl)-2-(piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(4-methylpiperazin-1-yl)-2-(piperazin-1-yl)ethanone
• Synonyms: 1-(4-methylpiperazin-1-yl)-2-(piperazin-1-yl)ethanone; 1-Methyl-4-(piperazin-1-ylacetyl)piperazine

Database IDs

• CAS Number: 94012-35-8
• MDL Number: MFCD08741847
• PubChem SID: 160998714
• PubChem CID: 14090605

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.927601
• LogD (pH = 7.4): -3.0553405
• Log P: -1.3802465
• Molar Refractivity: 64.4938 cm^3
• Polarizability: 25.321041 Å^3
• Polar Surface Area: 38.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false