Showing metabocard for N-Acetylhistamine (BMDB0096056)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2020-03-10 17:00:29 UTC
Update Date2020-04-22 18:55:47 UTC
BMDB IDBMDB0096056
Secondary Accession Numbers
  • BMDB96056
Metabolite Identification
Common NameN-Acetylhistamine
DescriptionN-Acetylhistamine, also known as AHN, belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine. Based on a literature review a small amount of articles have been published on N-Acetylhistamine.
Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
4-(2-Acetamidoethyl)imidazoleChEBI
4-(2-Acetylaminoethyl)imidazoleChEBI
4-(beta-Acetylaminoethyl)imidazoleChEBI
alpha-N-AcetylhistamineChEBI
N-[2-(1H-IMIDAZOL-4-yl)ethyl]acetamideChEBI
Nalpha-acetylhistamineChEBI
Nomega-acetylhistamineChEBI
Omega-N-acetylhistamineChEBI
4-(b-Acetylaminoethyl)imidazoleGenerator
4-(Β-acetylaminoethyl)imidazoleGenerator
a-N-AcetylhistamineGenerator
Α-N-acetylhistamineGenerator
Acetamide, N-(2-(1H-imidazol-4-yl)ethyl)- (9ci)HMDB
Acetamide, N-(2-imidazol-4-ylethyl)- (8ci)HMDB
Acetamide, {n-[2-(1H-imidazol-4-yl)ethyl]-}HMDB
AcetylhistamineHMDB
AHNHMDB
Imidazole C-4(5) deriv. 1HMDB
N'-acetylhistamineHMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamideHMDB
N-(2-(1H-Imidazol-4-yl)ethyl)acetamide (acd/name 4.0)HMDB
N-(2-(Imidazol-4-yl)ethyl)acetamideHMDB
N-(2-Imidazol-4-ylethyl)-acetamideHMDB
N-.Omega.-acetylhistamineHMDB
N-Omega-acetyl-histamineHMDB
N-Omega-acetylhistamineHMDB
N-[2-(1H-Imidazol-4-yl)ethyl]-acetamideHMDB
N-[2-(3H-Imidazol-4-yl)ethyl]acetamideHMDB
N-AcetylhistamineKEGG
Chemical FormulaC7H11N3O
Average Molecular Weight153.1817
Monoisotopic Molecular Weight153.090211989
IUPAC NameN-[2-(1H-imidazol-5-yl)ethyl]acetamide
Traditional NameN-acetylhistamine
CAS Registry NumberNot Available
SMILES
CC(=O)NCCC1=CN=CN1
InChI Identifier
InChI=1S/C7H11N3O/c1-6(11)9-3-2-7-4-8-5-10-7/h4-5H,2-3H2,1H3,(H,8,10)(H,9,11)
InChI KeyXJWPISBUKWZALE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. N-acetyl-2-arylethylamines are compounds containing an acetamide group that is N-linked to an arylethylamine.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentN-acetyl-2-arylethylamines
Alternative Parents
Substituents
  • N-acetyl-2-arylethylamine
  • Azole
  • Imidazole
  • Heteroaromatic compound
  • Secondary carboxylic acid amide
  • Organoheterocyclic compound
  • Azacycle
  • Organic nitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic oxygen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locationsNot Available
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP-0.46ALOGPS
logP-1.2ChemAxon
logS-1.7ALOGPS
pKa (Strongest Acidic)12.94ChemAxon
pKa (Strongest Basic)6.75ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.78 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity41.67 m³·mol⁻¹ChemAxon
Polarizability16.24 ųChemAxon
Number of Rings1ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0013253
DrugBank IDDB04622
Phenol Explorer Compound IDNot Available
FooDB IDFDB012595
KNApSAcK IDC00054119
Chemspider ID62805
KEGG Compound IDC05135
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound69602
PDB IDAHN
ChEBI ID28483
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available