5-methyl-5-(piperidin-3-yl)-3-(propan-2-yl)imidazolidine-2,4-dione dihydrochloride

• ChemBase ID: 244563
• Molecular Formular: C12H23Cl2N3O2
• Molecular Mass: 312.23592
• Monoisotopic Mass: 311.11673235
• SMILES: N1(C(=O)NC(C1=O)(C1CNCCC1)C)C(C)C.Cl.Cl
• Canonical SMILES: CC(N1C(=O)NC(C1=O)(C)C1CCCNC1)C.Cl.Cl
• InChI: InChI=1S/C12H21N3O2.2ClH/c1-8(2)15-10(16)12(3,14-11(15)17)9-5-4-6-13-7-9;;/h8-9,13H,4-7H2,1-3H3,(H,14,17);2*1H
• InChIKey: OJKPIYNCXPBNEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-5-(piperidin-3-yl)-3-(propan-2-yl)imidazolidine-2,4-dione dihydrochloride
• IUPAC Traditional name: 3-isopropyl-5-methyl-5-(piperidin-3-yl)imidazolidine-2,4-dione dihydrochloride
• Synonyms: 5-methyl-5-(piperidin-3-yl)-3-(propan-2-yl)imidazolidine-2,4-dione dihydrochloride

Database IDs

• MDL Number: MFCD22628547
• PubChem SID: 164300473
• PubChem CID: 71757536

CALCULATED PROPERTIES

• Acid pKa: 11.864097
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.8916173
• LogD (pH = 7.4): -2.3735058
• Log P: 0.19084671
• Molar Refractivity: 64.4444 cm^3
• Polarizability: 25.33901 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.423

Product Information

• Purity: 95%