N-[2-(4-Prenyloxyphenyl)ethyl]tiglamide (CHEM034276)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-26 04:47:57 UTC
Update Date2016-11-09 01:21:06 UTC
Accession NumberCHEM034276
Identification
Common NameN-[2-(4-Prenyloxyphenyl)ethyl]tiglamide
ClassSmall Molecule
DescriptionN-[2-(4-Prenyloxyphenyl)ethyl]tiglamide is a constituent of Boronia megastigma (brown boronia).
Contaminant Sources
  • FooDB Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
(2E)-2-Methyl-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)but-2-enimidateHMDB
Chemical FormulaC18H25NO2
Average Molecular Mass287.397 g/mol
Monoisotopic Mass287.189 g/mol
CAS Registry Number172837-74-0
IUPAC Name(2E)-2-methyl-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)but-2-enamide
Traditional Name(2E)-2-methyl-N-(2-{4-[(3-methylbut-2-en-1-yl)oxy]phenyl}ethyl)but-2-enamide
SMILESC\C=C(/C)C(=O)NCCC1=CC=C(OCC=C(C)C)C=C1
InChI IdentifierInChI=1S/C18H25NO2/c1-5-15(4)18(20)19-12-10-16-6-8-17(9-7-16)21-13-11-14(2)3/h5-9,11H,10,12-13H2,1-4H3,(H,19,20)/b15-5+
InChI KeyVKVSQOIICDPVQR-PJQLUOCWSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassPhenol ethers
Sub ClassNot Available
Direct ParentPhenol ethers
Alternative Parents
Substituents
  • Phenoxy compound
  • Phenol ether
  • Alkyl aryl ether
  • Monocyclic benzene moiety
  • N-acyl-amine
  • Carboxamide group
  • Secondary carboxylic acid amide
  • Carboxylic acid derivative
  • Ether
  • Organic nitrogen compound
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Organic oxide
  • Organopnictogen compound
  • Carbonyl group
  • Organic oxygen compound
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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 Solubility0.0064 g/LALOGPS
logP4.49ALOGPS
logP3.95ChemAxon
logS-4.6ALOGPS
pKa (Strongest Acidic)15.78ChemAxon
pKa (Strongest Basic)1.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area38.33 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity88.99 m³·mol⁻¹ChemAxon
Polarizability34.58 ųChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-05o0-9530000000-059f66c8f9623df671e9Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0019-7190000000-2b22e4532322e9aacaa0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-015i-9210000000-61125570f9ee51d59962Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-2ba9518db47cde163a4eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-1090000000-09d025dd97f84dbefbfaSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-066r-5390000000-c41af008a8a4d31ba375Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-052e-9310000000-78a51c36f017827f6d11Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-000i-0090000000-9a1b490fcec721cbbfb4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0609-4960000000-0c320ef6335ef8cc63ceSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9400000000-d119b088486e0e1311deSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-000i-0490000000-0fd47f74d95199d8ba44Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0670-9530000000-dd23882f8bcbd2793b9dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0abc-9700000000-e00a4fdc1b0cabc2b7e3Spectrum
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 IDHMDB0041142
FooDB IDFDB021028
Phenol Explorer IDNot Available
KNApSAcK IDC00057143
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkNot Available
Chemspider ID30777540
ChEBI ID174049
PubChem Compound ID101683175
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.