eprazinone (CHEM043730)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-06-03 11:12:42 UTC
Update Date2016-11-09 01:22:58 UTC
Accession NumberCHEM043730
Identification
Common Nameeprazinone
ClassSmall Molecule
DescriptionA member of the class of piperazines in which the two amino hydrogens of piperazine are replaced by 2-benzoylpropyl and 2-ethoxy-2-phenylethyl groups.
Contaminant Sources
  • STOFF IDENT Compounds
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
1-(2-Phenyl-2-ethoxyethyl)-4-(2-benzyloxypropyl)piperazineChEBI
3-(4-(beta-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenoneChEBI
EprazinonaChEBI
EprazinonumChEBI
3-(4-(b-Ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenoneGenerator
3-(4-(Β-ethoxyphenethyl)-1-piperazinyl)-2-methylpropiophenoneGenerator
1-(2-Phenyl-2-ethoxy)ethyl-4-(2-benzyloxy)propylpiperazineMeSH
EftapanMeSH
1-(2-Phenyl-2-ethoxy)ethyl-4-(3-phenyl-2-methyl-3-propanone)piperazineMeSH
Eprazinone dihydrochlorideMeSH
Eprazinone hydrochlorideMeSH
Eprazinone dihydrochloride, 3-(14)C-labeledMeSH
Chemical FormulaC24H32N2O2
Average Molecular Mass380.532 g/mol
Monoisotopic Mass380.246 g/mol
CAS Registry Number10402-90-1
IUPAC Name3-[4-(2-ethoxy-2-phenylethyl)piperazin-1-yl]-2-methyl-1-phenylpropan-1-one
Traditional Nameeprazinone
SMILESCCOC(CN1CCN(CC(C)C(=O)C2=CC=CC=C2)CC1)C1=CC=CC=C1
InChI IdentifierInChI=1S/C24H32N2O2/c1-3-28-23(21-10-6-4-7-11-21)19-26-16-14-25(15-17-26)18-20(2)24(27)22-12-8-5-9-13-22/h4-13,20,23H,3,14-19H2,1-2H3
InChI KeyBSHWLCACYCVCJE-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbonyl compounds
Direct ParentAlkyl-phenylketones
Alternative Parents
Substituents
  • Alkyl-phenylketone
  • Benzylether
  • Phenylpropane
  • Benzoyl
  • Aryl alkyl ketone
  • Aralkylamine
  • N-alkylpiperazine
  • Monocyclic benzene moiety
  • Beta-aminoketone
  • 1,4-diazinane
  • Benzenoid
  • Piperazine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Organoheterocyclic compound
  • Ether
  • Azacycle
  • Dialkyl ether
  • Organonitrogen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Organic nitrogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
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 Solubility0.048 g/LALOGPS
logP3.78ALOGPS
logP4.14ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)16.21ChemAxon
pKa (Strongest Basic)7.32ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area32.78 ŲChemAxon
Rotatable Bond Count9ChemAxon
Refractivity115.29 m³·mol⁻¹ChemAxon
Polarizability44.38 ųChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-001s-0319000000-c2fed371221eecd3e341Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0924000000-c9e2afa28f6e0ef79420Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0002-2910000000-f11dbea5881dca1c35b6Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-004i-0019000000-5f4e3d0c3ea063f56f28Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-001i-1469000000-0ec49dbd35ad69496b5eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0pe9-6960000000-8b36bd01e64720f54e03Spectrum
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 IDDB08990
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 LinkEprazinone
Chemspider IDNot Available
ChEBI ID82716
PubChem Compound ID3245
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=1091804
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=1237598
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=1237603
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=1237604
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=1628570
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=16409921
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=19059327
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24849814
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=3983078
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=4026148
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=4480052
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=6997154
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=7007990
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=7195719