4-(diethylcarbamoyl)-1-methylpiperazin-1-ium-1-olate

• ChemBase ID: 167320
• Molecular Formular: C10H21N3O2
• Molecular Mass: 215.29264
• Monoisotopic Mass: 215.16337693
• SMILES: C1[N+](CCN(C1)C(=O)N(CC)CC)([O-])C
• Canonical SMILES: CCN(C(=O)N1CC[N+](CC1)([O-])C)CC
• InChI: InChI=1S/C10H21N3O2/c1-4-11(5-2)10(14)12-6-8-13(3,15)9-7-12/h4-9H2,1-3H3
• InChIKey: KAJAFGMERLXELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(diethylcarbamoyl)-1-methylpiperazin-1-ium-1-olate
• IUPAC Traditional name: 4-(diethylcarbamoyl)-1-methylpiperazin-1-ium-1-olate
• Synonyms: N,N-Diethyl-4-methyl-1-piperazinecarboxamide 4-Oxide; 1-Diethylcarbamyl-4-methylpiperazine 4-Oxide; Diethylcarbamazine N-Oxide

Database IDs

• CAS Number: 34812-73-2
• PubChem SID: 162261453
• PubChem CID: 161840

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.0328866
• LogD (pH = 7.4): -1.0327708
• Log P: -1.0327693
• Molar Refractivity: 60.3216 cm^3
• Polarizability: 22.45924 Å^3
• Polar Surface Area: 50.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol; Water
• Apperance: Off-White Solid
• Melting Point: 62-64°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - D443910

Diethylcarbamazine N-Oxide is a metabolite of Diethylcarbamazine (D443910) in mammals. Diethylcarbamazine N-Oxide shows more antifilarial activity than its parent compound.

REFERENCES

• Faulkner, J.K. et al.: Xenobiotica, 2, 59 (1972)
• Chatterjee, R.K. et al.: Tropical Med. Parasitol., 40, 474 (1972)
• Chandrasekaran, B. et al.: Ind. J. Exp. Biol., 18, 722 (1972)