chempirical

Proguanil

C11H16ClN5CAS 500-92-5253.73 g/mol

Open in Covalent MOL file
NHNHNHNHHNCl
Aryl halideGuanidine

Properties

Molecular formula
C11H16ClN5
Molar mass
253.73 g/mol
Exact mass
253.1094 Da
Melting point
129 °C
logP
2.21Crippen estimate
Polar surface area
83.8 Ų
H-bond donors / acceptors
5 / 2
Rotatable bonds
2

Identifiers

CAS number
500-92-5
SMILES
CC(C)NC(=N)NC(=N)Nc1ccc(Cl)cc1
InChIKey
SSOLNOMRVKKSON-UHFFFAOYSA-N
InChI
InChI=1S/C11H16ClN5/c1-7(2)15-10(13)17-11(14)16-9-5-3-8(12)4-6-9/h3-7H,1-2H3,(H5,13,14,15,16,17)

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Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names
  • Imidodicarbonimidic diamide, N-(4-chlorophenyl)-N′-(1-methylethyl)-
  • Biguanide, 1-(p-chlorophenyl)-5-isopropyl-
  • N-(4-Chlorophenyl)-N′-(1-methylethyl)imidodicarbonimidic diamide
  • Chlorguanide
  • Chloroguanide
  • 1-(p-Chlorophenyl)-5-isopropylbiguanide
  • Bigumal
  • 1-Isopropyl-5-(4-chlorophenyl)biguanide
  • Paludrin
  • Chlorguanid
  • N1-p-Chlorophenyl-N5-isopropylbiguanide
  • IPS 07004

Work with Proguanil

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Chlorhexidine55-56-156 % similar 1-(p-Chlorophenyl)biguanide monohydrochloride4022-81-552 % similar Chlorhexidine hydrochloride3697-42-552 % similar N-(4-Chlorophenyl)thiourea3696-23-947 % similar Chlorhexidine acetate56-95-147 % similar 4-Chlorophenylurea140-38-544 % similar Chlorhexidine gluconate18472-51-039 % similar N-(4-Chlorophenyl)-3-oxobutanamide101-92-838 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook