1-methyl-3-(piperidin-4-yl)imidazolidin-2-one

• ChemBase ID: 116998
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: C1(=O)N(CCN1C)C1CCNCC1
• Canonical SMILES: O=C1N(C)CCN1C1CCNCC1
• InChI: InChI=1S/C9H17N3O/c1-11-6-7-12(9(11)13)8-2-4-10-5-3-8/h8,10H,2-7H2,1H3
• InChIKey: DWFGEKHJKFNGNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-(piperidin-4-yl)imidazolidin-2-one
• IUPAC Traditional name: 1-methyl-3-(piperidin-4-yl)imidazolidin-2-one
• Synonyms: 1-methyl-3-piperidin-4-ylimidazolidin-2-one hydrocloride

Database IDs

• MDL Number: MFCD20502046
• PubChem SID: 162102125
• PubChem CID: 23463798

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.2170577
• LogD (pH = 7.4): -3.5321095
• Log P: -0.9968963
• Molar Refractivity: 50.9168 cm^3
• Polarizability: 19.729588 Å^3
• Polar Surface Area: 35.58 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.509

Product Information

• Purity: 95%
• Salt Data: HCl