3-(methylamino)-1-(4-methylpiperazin-1-yl)propan-1-one

• ChemBase ID: 123454
• Molecular Formular: C9H19N3O
• Molecular Mass: 185.26666
• Monoisotopic Mass: 185.15281224
• SMILES: N1(C(=O)CCNC)CCN(CC1)C
• Canonical SMILES: CNCCC(=O)N1CCN(CC1)C
• InChI: InChI=1S/C9H19N3O/c1-10-4-3-9(13)12-7-5-11(2)6-8-12/h10H,3-8H2,1-2H3
• InChIKey: YWIINESWJWUPGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
• IUPAC Traditional name: 3-(methylamino)-1-(4-methylpiperazin-1-yl)propan-1-one
• Synonyms: 3-(methylamino)-1-(4-methylpiperazin-1-yl)propan-1-one

Database IDs

• PubChem SID: 162217807
• PubChem CID: 22010870

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.744496
• LogD (pH = 7.4): -3.3449683
• Log P: -0.99035335
• Molar Refractivity: 53.1431 cm^3
• Polarizability: 20.839008 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true