Showing metabocard for Fenpropimorph (BMDB0001529)

IdentificationTaxonomyPhysical propertiesPathwaysSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-09-30 22:47:14 UTC
Update Date2020-04-22 15:08:35 UTC
BMDB IDBMDB0001529
Secondary Accession Numbers
  • BMDB01529
Metabolite Identification
Common NameFenpropimorph
DescriptionFenpropimorph belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety. Based on a literature review a significant number of articles have been published on Fenpropimorph.
Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(S)-(-)-FenpropimorphChEBI
(S)-cis-FenpropimorphChEBI
(2R,6S)-4-[(2S)-3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholineHMDB
(S)-FenpropimorphHMDB
4-[3-[4-(1,1-Dimethylethyl)phenyl]-2-methylpropyl]-2,6-dimethylmorpholineHMDB
cis-4-[3-(4-Tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholineHMDB
cis-FenpropimorphHMDB
FenpropimorphHMDB
Chemical FormulaC20H33NO
Average Molecular Weight303.49
Monoisotopic Molecular Weight303.256214687
IUPAC Name(2R,6S)-4-[(2S)-2-[(4-tert-butylphenyl)methyl]propyl]-2,6-dimethylmorpholine
Traditional Namepower task
CAS Registry Number76492-90-5
SMILES
C[C@H](CN1C[C@H](C)O[C@H](C)C1)CC1=CC=C(C=C1)C(C)(C)C
InChI Identifier
InChI=1S/C20H33NO/c1-15(12-21-13-16(2)22-17(3)14-21)11-18-7-9-19(10-8-18)20(4,5)6/h7-10,15-17H,11-14H2,1-6H3/t15-,16-,17+/m0/s1
InChI KeyRYAUSSKQMZRMAI-YESZJQIVSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylpropanes
Direct ParentPhenylpropanes
Alternative Parents
Substituents
  • Phenylpropane
  • Aralkylamine
  • Morpholine
  • Oxazinane
  • Tertiary amine
  • Tertiary aliphatic amine
  • Organoheterocyclic compound
  • Ether
  • Dialkyl ether
  • Azacycle
  • Oxacycle
  • Hydrocarbon derivative
  • Amine
  • Organopnictogen compound
  • Organic oxygen compound
  • Organooxygen compound
  • Organonitrogen compound
  • Organic nitrogen compound
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External Descriptors
  • 4-[3-(4-tert-butylphenyl)-2-methylpropyl]-2,6-dimethylmorpholine (CHEBI:50146 )
Ontology
StatusExpected but not Quantified
Origin
  • Endogenous
  • Exogenous
BiofunctionNot Available
ApplicationNot Available
Cellular locations
  • Cell membrane
  • Membrane
Physical Properties
StateLiquid
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.7ALOGPS
logP5.17ChemAxon
logS-5.2ALOGPS
pKa (Strongest Basic)8.49ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area12.47 ŲChemAxon
Rotatable Bond Count5ChemAxon
Refractivity95.01 m³·mol⁻¹ChemAxon
Polarizability38.15 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableView in JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0udi-0009000000-5d1b755e72ad09db567aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-004i-0901000000-0630898cf1601552e994View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0udi-1976000000-25e57e2ba9dba1374d5fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-1109000000-4ef1ff6466396c600547View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-2493000000-185c2d5184f3a664b51aView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0aou-7940000000-25175d64c01d7c7e9b39View in MoNA
Biological Properties
Cellular Locations
  • Cell membrane
  • Membrane
Biospecimen LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
HMDB IDHMDB0037270
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB016288
KNApSAcK IDNot Available
Chemspider ID10008267
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkFenpropimorph
METLIN IDNot Available
PubChem Compound11833620
PDB IDNot Available
ChEBI ID50146
References
Synthesis ReferenceForsyth, Stewart A.; Gunaratne, H. Q. Nimal; Hardacre, Christopher; McKeown, Angela; Rooney, David W. One-Pot Multistep Synthetic Strategies for the Production of Fenpropimorph Using an Ionic Liquid Solvent. Organic Process Research & Development (2006),
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available