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Home> Hot Product Listed S   > SCHEMBL9416811
1053179-51-3 structure

SCHEMBL9416811

Iupac Name:2-(3,4-dichloro-N-methylanilino)-1-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]ethanone
CAS No.:1053179-51-3
Molecular Weight:384.345
Molecular Formula:C19H16N4O2S (isomer)
Names and Identifiers
Synonyms

18795-93-2 2-propylcyclopropane-1,1-dicarboxylic acid dimethyl ester dimethyl 2-propylcyclopropane-1,1-dicarboxylate dimethyl rac-2-propylcyclopropane-1,1-dicarboxylate

Inchi
InChI=1S/C19H27Cl2N3O/c1-22(15-7-8-17(20)18(21)12-15)14-19(25)24-11-3-2-6-16(24)13-23-9-4-5-10-23/h7-8,12,16H,2-6,9-11,13-14H2,1H3
InChkey
XHZAKZVOUFLKSH-UHFFFAOYSA-N
Canonical Smiles
CN(CC(=O)N1CCCCC1CN2CCCC2)C3=CC(=C(C=C3)Cl)Cl
Computational chemical data
  • Molecular Weight:384.345g/mol
  • Molecular Formula:C19H16N4O2S
  • Compound Is Canonicalized:True
  • Exact Mass:383.153
  • Monoisotopic Mass:383.153
  • Complexity:444
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:26.8A^2
  • Heavy Atom Count:25
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADceB7IAAGAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAABAAAAHgIAAAAACCrBkCQywIMAAACI ACVSUACCAAAhBwAIikCIZogIYCLBk7GUIAhghgDIyAcQAAAAAABAAAIAAAQAAIAABAAACAAAAAAA AA==
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