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Home> Encyclopedia > Hot Product Listed 6   > 6-(Aminoiminomethyl)-2-naphthalenyl 4-((4,5-dihydro-1H-imidazol-2-yl)aminobenzoate dimethanesulfonat...
1235309-68-8 structure

6-(Aminoiminomethyl)-2-naphthalenyl 4-((4,5-dihydro-1H-imidazol-2-yl)aminobenzoate dimethanesulfonate

Iupac Name:N'-[(2-chlorophenyl)methyl]-N-[[1-[(4-fluorophenyl)carbamoyl]piperidin-4-yl]methyl]oxamide
CAS No.:1235309-68-8
EINECS(EC#): 275-041-2
Molecular Weight:446.907
Molecular Formula:C19H28N4OS (isomer)
Names and Identifiers
Synonyms

FUT-187 sepimostate mesilate Sepinostat mesilate

Inchi
InChI=1S/C22H24ClFN4O3/c23-19-4-2-1-3-16(19)14-26-21(30)20(29)25-13-15-9-11-28(12-10-15)22(31)27-18-7-5-17(24)6-8-18/h1-8,15H,9-14H2,(H,25,29)(H,26,30)(H,27,31)
InChkey
GAFJIJPGJRXIKI-UHFFFAOYSA-N
Canonical Smiles
C1CN(CCC1CNC(=O)C(=O)NCC2=CC=CC=C2Cl)C(=O)NC3=CC=C(C=C3)F
Properties
Boiling Point
508°Cat760mmHg
Flash Point
284.5°C
Computational chemical data
  • Molecular Weight:446.907g/mol
  • Molecular Formula:C19H28N4OS
  • Compound Is Canonicalized:True
  • Exact Mass:446.152
  • Monoisotopic Mass:446.152
  • Complexity:622
  • Rotatable Bond Count:5
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:90.5A^2
  • Heavy Atom Count:31
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7sQAEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHwIQAAAADQrBmCwxwIPAAACI AiVSUACCAAAhBwAIiICIZoiIYCLBk7GUIAholgLIyCcQgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAA AA==
 
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