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T6843247 structure
T6843247 structure

T6843247

Iupac Name:3-chloro-N-[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl]benzamide
CAS No.:1802326-66-4
Molecular Weight:316.785
1. Names and Identifiers
1.1 Name
T6843247
1.2 Synonyms

1-[2-(1-methyl-1h-pyrrol-2-yl)azepan-1-yl]-2-{[1,2,4]triazolo[1,5-a]pyrimidin-2-yl}ethan-1-one MCULE-7373482224 MOLPORT-009-565-363 Z744439230

1.3 CAS No.
1802326-66-4
1.4 CID
2548547
1.5 Molecular Formula
C22H19N3O (isomer)
1.6 Inchi
InChI=1S/C17H17ClN2O2/c1-12(13-6-3-2-4-7-13)20-16(21)11-19-17(22)14-8-5-9-15(18)10-14/h2-10,12H,11H2,1H3,(H,19,22)(H,20,21)/t12-/m0/s1
1.7 InChkey
MWDVCHRYCKXEBY-LBPRGKRZSA-N
1.8 Canonical Smiles
CC(C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)Cl
1.9 Isomers Smiles
C[C@@H](C1=CC=CC=C1)NC(=O)CNC(=O)C2=CC(=CC=C2)Cl
2. Computational chemical data
  • Molecular Weight:316.785g/mol
  • Molecular Formula:C22H19N3O
  • Compound Is Canonicalized:True
  • XLogP3-AA:3.1
  • Exact Mass:316.0978555
  • Monoisotopic Mass:316.0978555
  • Complexity:383
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:58.2
  • Heavy Atom Count:22
  • Defined Atom Stereocenter Count:1
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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