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Record Information
HMDB StatusNot Available
Creation Date2024-02-21 00:23:19 UTC
Update Date2025-03-21 18:38:00 UTC
HMDB IDNot Available
Metabolite Identification
DeepMet IDDMID00118403
Frequency22.1
Structure
Chemical FormulaC26H28BrClN4O4
Molecular Mass574.0982
SMILESCC(=O)N1CCN(c2ccc(OCC3COC(Cn4ccnc4)(c4ccc(Br)cc4Cl)O3)cc2)CC1
InChI KeyLABGYJOTOABANS-UHFFFAOYSA-N
Chemical Taxonomy
Kingdomorganic compounds
Superclassorganoheterocyclic compounds
Classdiazinanes
Subclass piperazines
Direct Parent phenylpiperazines
Geometric Descriptor aromatic heteromonocyclic compounds
Alternative Parents
  • 1,3-dioxolanes
  • acetamides
  • alkyl aryl ethers
  • amino acids and derivatives
  • aminophenyl ethers
  • aniline and substituted anilines
  • aryl bromides
  • aryl chlorides
  • azacyclic compounds
  • bromobenzenes
  • carbonyl compounds
  • carboxylic acids and derivatives
  • chlorobenzenes
  • dialkylarylamines
  • heteroaromatic compounds
  • hydrocarbon derivatives
  • imidazoles
  • ketals
  • n-arylpiperazines
  • n-substituted imidazoles
  • organic oxides
  • organobromides
  • organochlorides
  • organopnictogen compounds
  • oxacyclic compounds
  • phenoxy compounds
  • tertiary carboxylic acid amides
    • Substituents
  • phenol ether
  • monocyclic benzene moiety
  • amino acid or derivatives
  • organochloride
  • acetal
  • ketal
  • organonitrogen compound
  • aminophenyl ether
  • acetamide
  • aryl chloride
  • chlorobenzene
  • azacycle
  • heteroaromatic compound
  • bromobenzene
  • aryl halide
  • phenylpiperazine
  • organobromide
  • hydrocarbon derivative
  • halobenzene
  • phenoxy compound
  • amine
  • meta-dioxolane
  • carbonyl group
  • ether
  • aromatic heteromonocyclic compound
  • alkyl aryl ether
  • carboxylic acid derivative
  • organohalogen compound
  • organic oxide
  • imidazole
  • tertiary aliphatic/aromatic amine
  • tertiary carboxylic acid amide
  • organopnictogen compound
  • dialkylarylamine
  • tertiary amine
  • azole
  • n-substituted imidazole
  • aniline or substituted anilines
  • carboxamide group
  • oxacycle
  • organic oxygen compound
  • benzenoid
  • organic nitrogen compound
  • aryl bromide
  • n-arylpiperazine
  • organooxygen compound