N-(2-(1-allyl-4,5-dicyanoimidazol-2-ylazo)-5-(dipropylamino)phenyl)-acetamide (CHEM044933)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 12:41:48 UTC
Update Date2016-11-09 01:23:15 UTC
Accession NumberCHEM044933
Identification
Common NameN-(2-(1-allyl-4,5-dicyanoimidazol-2-ylazo)-5-(dipropylamino)phenyl)-acetamide
ClassSmall Molecule
Description
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
SynonymsNot Available
Chemical FormulaC22H26N8O
Average Molecular Mass418.505 g/mol
Monoisotopic Mass418.223 g/mol
CAS Registry NumberNot Available
IUPAC NameN-(2-{2-[4,5-dicyano-1-(prop-2-en-1-yl)-1H-imidazol-2-yl]diazen-1-yl}-5-(dipropylamino)phenyl)ethanimidic acid
Traditional NameN-(2-{2-[4,5-dicyano-1-(prop-2-en-1-yl)imidazol-2-yl]diazen-1-yl}-5-(dipropylamino)phenyl)ethanimidic acid
SMILESCCCN(CCC)C1=CC(N=C(C)O)=C(C=C1)N=NC1=NC(C#N)=C(C#N)N1CC=C
InChI IdentifierInChI=1S/C22H26N8O/c1-5-10-29(11-6-2)17-8-9-18(19(13-17)25-16(4)31)27-28-22-26-20(14-23)21(15-24)30(22)12-7-3/h7-9,13H,3,5-6,10-12H2,1-2,4H3,(H,25,31)
InChI KeyZUXCRXUHDFBZJG-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • Acetanilide
  • 1,2,4,5-tetrasubstituted imidazole
  • N-acetylarylamine
  • Tertiary aliphatic/aromatic amine
  • N-arylamide
  • Dialkylarylamine
  • Aniline or substituted anilines
  • N-substituted imidazole
  • Heteroaromatic compound
  • Acetamide
  • Azole
  • Imidazole
  • Azo compound
  • Amino acid or derivatives
  • Carboxamide group
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Azacycle
  • Organoheterocyclic compound
  • Organic 1,3-dipolar compound
  • Carboxylic acid derivative
  • Propargyl-type 1,3-dipolar organic compound
  • Carbonitrile
  • Nitrile
  • Organopnictogen compound
  • Hydrocarbon derivative
  • Carbonyl group
  • Amine
  • Organic oxygen compound
  • Organic oxide
  • Organonitrogen compound
  • Organooxygen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.076 g/LALOGPS
logP5.08ALOGPS
logP5.52ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)5.06ChemAxon
pKa (Strongest Basic)3.66ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area125.95 ŲChemAxon
Rotatable Bond Count10ChemAxon
Refractivity126.41 m³·mol⁻¹ChemAxon
Polarizability46.56 ųChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0fr2-1194400000-37c65908f00e383eb6f8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-06r6-4459200000-6409d030fa0ba0d49c9cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-000f-8961000000-ed03eacda6d7802fd730Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00xr-0934800000-284e70d2d8e5469208f4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00ai-1925000000-11c312875f893f59e8d2Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-9101000000-9ab9ee92671f29052978Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID21156177
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available