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AKOS000168848 structure
AKOS000168848 structure

AKOS000168848

Iupac Name:3,4-dichloro-N,N-bis(2-methylpropyl)benzamide
CAS No.:7504-76-9
Molecular Weight:302.239
1. Names and Identifiers
1.1 Name
AKOS000168848
1.2 Synonyms

1-(2-PIPERIDINYLMETHYL)AZEPANE 1H-azepine, hexahydro-1-(2-piperidinylmethyl)- 1-PIPERIDIN-2-YLMETHYL-AZEPANE

1.3 CAS No.
7504-76-9
1.4 CID
348527
1.5 Molecular Formula
C10H13N3O2S (isomer)
1.6 Inchi
InChI=1S/C15H21Cl2NO/c1-10(2)8-18(9-11(3)4)15(19)12-5-6-13(16)14(17)7-12/h5-7,10-11H,8-9H2,1-4H3
1.7 InChkey
BVDQKFOKPUPZER-UHFFFAOYSA-N
1.8 Canonical Smiles
CC(C)CN(CC(C)C)C(=O)C1=CC(=C(C=C1)Cl)Cl
1.9 Isomers Smiles
CC(C)CN(CC(C)C)C(=O)C1=CC(=C(C=C1)Cl)Cl
2. Properties
2.1 Refractive Index
1.524
2.2 pKa
10.38±0.10(Predicted)
3. Computational chemical data
  • Molecular Weight:302.239g/mol
  • Molecular Formula:C10H13N3O2S
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:301.1000197
  • Monoisotopic Mass:301.1000197
  • Complexity:284
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.3
  • Heavy Atom Count:19
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1