Clemizole

C19H20ClN3CAS 442-52-4325.84 g/mol

Open in Covalent MOL file
ClNNN
Aryl halideTertiary amine

Properties

Molecular formula
C19H20ClN3
Molar mass
325.84 g/mol
Exact mass
325.1346 Da
Melting point
167 °C
logP
4.33Crippen estimate
Polar surface area
21.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
4

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
442-52-4
SMILES
Clc1ccc(Cn2c(CN3CCCC3)nc3ccccc32)cc1
InChIKey
CJXAEXPPLWQRFR-UHFFFAOYSA-N
InChI
InChI=1S/C19H20ClN3/c20-16-9-7-15(8-10-16)13-23-18-6-2-1-5-17(18)21-19(23)14-22-11-3-4-12-22/h1-2,5-10H,3-4,11-14H2

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Names and synonyms

12 names
  • 1H-Benzimidazole, 1-[(4-chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-
  • Benzimidazole, 1-(p-chlorobenzyl)-2-(1-pyrrolidinylmethyl)-
  • Pyrrolidine, 1-[(1-p-chlorobenzyl-2-benzimidazolyl)methyl]-
  • 1-[(4-Chlorophenyl)methyl]-2-(1-pyrrolidinylmethyl)-1H-benzimidazole
  • 1-p-Chlorobenzyl-2-pyrrolidino-methylbenzimidazole
  • 1-p-Chlorobenzyl-2-(1-pyrrolidinylmethyl)benzimidazole
  • 1-(p-Chlorobenzyl)-2-pyrrolidylmethylenebenzimidazole
  • Histacur
  • Histakool
  • Lergopenin
  • Depocural
  • NSC 46261

Work with Clemizole

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Clemizole hydrochloride1163-36-6Salt

Similar compounds

2-Chloro-1-(4-fluorobenzyl)-1H-benzimidazole84946-20-345 % similar Domperidone57808-66-940 % similar Pitolisant362665-56-338 % similar 1-(4-Chlorobenzyl)piperazine23145-88-235 % similar 2-(4-Chlorobenzyl)benzimidazole5468-66-635 % similar 2H-Benzimidazol-2-one, 5-chloro-1-[1-[3-(2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)propyl]-4-piperidinyl]-1,3-dihydro-, (2Z)-2-butenedioate99497-03-734 % similar Oxatomide60607-34-334 % similar (1-Methyl-1H-benzimidazol-2-yl)methylamine20028-40-433 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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