1-3-(3-chlorophenyl)carbamimidamido-N-(propan-2-yl)methanimidamide hydrochloride

• ChemBase ID: 164529
• Molecular Formular: C11H17Cl2N5
• Molecular Mass: 290.19218
• Monoisotopic Mass: 289.08610093
• SMILES: c1(cccc(c1)NC(=N)NC(=N)NC(C)C)Cl.Cl
• Canonical SMILES: N=C(Nc1cccc(c1)Cl)NC(=N)NC(C)C.Cl
• InChI: InChI=1S/C11H16ClN5.ClH/c1-7(2)15-10(13)17-11(14)16-9-5-3-4-8(12)6-9;/h3-7H,1-2H3,(H5,13,14,15,16,17);1H
• InChIKey: TUBIBEKUWYLPLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-3-(3-chlorophenyl)carbamimidamido-N-(propan-2-yl)methanimidamide hydrochloride
• IUPAC Traditional name: 1-3-(3-chlorophenyl)carbamimidamido-N-isopropylmethanimidamide hydrochloride
• Synonyms: N-(3-Chlorophenyl)-N'-(1-methylethyl)Imidodicarbonimidic Diamide Hydrochloride; 1-(3-Chlorophenyl)-5-isopropyl Biguanide Hydrochloride

Database IDs

• CAS Number: 1071546-52-5
• PubChem SID: 162258664
• PubChem CID: 71314791

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -2.2514098
• LogD (pH = 7.4): -0.74820465
• Log P: 2.3811002
• Molar Refractivity: 91.6532 cm^3
• Polarizability: 26.27617 Å^3
• Polar Surface Area: 83.79 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - C378530

N1-Aryl-N5-alkylbiguanide derivative with antimalarial activity.

REFERENCES

• Bami, H. et al.: Curr. Sci., 18, 50 (1949)