chempirical

Pk-11195

C21H21ClN2OCAS 85532-75-8352.86 g/mol

Open in Covalent MOL file
NOClN
AmideAryl halide

Properties

Molecular formula
C21H21ClN2O
Molar mass
352.86 g/mol
Exact mass
352.1342 Da
logP
5.43Crippen estimate
Polar surface area
33.2 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. Search the SDS library

Identifiers

CAS number
85532-75-8
SMILES
CCC(C)N(C)C(=O)c1cc2ccccc2c(-c2ccccc2Cl)n1
InChIKey
RAVIZVQZGXBOQO-UHFFFAOYSA-N
InChI
InChI=1S/C21H21ClN2O/c1-4-14(2)24(3)21(25)19-13-15-9-5-6-10-16(15)20(23-19)17-11-7-8-12-18(17)22/h5-14H,4H2,1-3H3

Weigh it out

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

Names and synonyms

5 names
  • 3-Isoquinolinecarboxamide, 1-(2-chlorophenyl)-N-methyl-N-(1-methylpropyl)-
  • 1-(2-Chlorophenyl)-N-methyl-N-(1-methylpropyl)-3-isoquinolinecarboxamide
  • PK 11195
  • RP 52028
  • N-Methyl-N-(1-methylpropyl)-1-(2-chlorophenyl)isoquinoline-3-carboxamide

Work with Pk-11195

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

3-(2-Chlorophenyl)-5-methyl-4-isoxazolecarboxylic acid23598-72-331 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia