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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-11 17:49:05 UTC
Update Date2021-10-13 06:23:04 UTC
HMDB IDHMDB0032305
Secondary Accession Numbers
  • HMDB32305
Metabolite Identification
Common NameN-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide
DescriptionN-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide, also known as N-allyl-3,4-(methylenedioxy)-benzamide or N-(prop-2-en-1-yl)-1,3-benzodioxole-5-carboxamide, belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms. Based on a literature review a significant number of articles have been published on N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide.
Structure
Data?1563862246
Synonyms
ValueSource
N-(Prop-2-en-1-yl)-1,3-benzodioxole-5-carboxamideHMDB
N-Allyl-1,3-benzodioxole-5-carboxamideHMDB
N-Allyl-3,4-(methylenedioxy)-benzamideHMDB
N-Allyl-3,4-(methylenedioxy)benzamideHMDB
N-(Heptan-4-yl)-2H-1,3-benzodioxole-5-carboximidateHMDB
Chemical FormulaC15H21NO3
Average Molecular Weight263.3321
Monoisotopic Molecular Weight263.152143543
IUPAC NameN-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide
Traditional NameN-(heptan-4-yl)-2H-1,3-benzodioxole-5-carboxamide
CAS Registry Number745047-51-2
SMILES
CCCC(CCC)NC(=O)C1=CC=C2OCOC2=C1
InChI Identifier
InChI=1S/C15H21NO3/c1-3-5-12(6-4-2)16-15(17)11-7-8-13-14(9-11)19-10-18-13/h7-9,12H,3-6,10H2,1-2H3,(H,16,17)
InChI KeyYOBNUUGTIXQSPD-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzodioxoles. These are organic compounds containing a benzene ring fused to either isomers of dioxole. Dioxole is a five-membered unsaturated ring of two oxygen atoms and three carbon atoms.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassBenzodioxoles
Sub ClassNot Available
Direct ParentBenzodioxoles
Alternative Parents
Substituents
  • Benzodioxole
  • Benzenoid
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Oxacycle
  • Carboxylic acid derivative
  • Acetal
  • Organic nitrogen compound
  • Organic oxygen compound
  • Organopnictogen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting Point116.00 °C. @ 760.00 mm HgThe Good Scents Company Information System
Boiling Point378.00 to 379.00 °C. @ 760.00 mm Hg (est)The Good Scents Company Information System
Water Solubility5.82 mg/L @ 25 °C (est)The Good Scents Company Information System
LogP3.276 (est)The Good Scents Company Information System
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.1 g/LALOGPS
logP10(3.32) g/LALOGPS
logP10(3.38) g/LChemAxon
logS10(-3.4) g/LALOGPS
pKa (Strongest Acidic)14.72ChemAxon
pKa (Strongest Basic)-0.043ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area47.56 ŲChemAxon
Rotatable Bond Count6ChemAxon
Refractivity73.22 m³·mol⁻¹ChemAxon
Polarizability29.87 ųChemAxon
Number of Rings2ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+162.0431661259
DarkChem[M-H]-160.80231661259

Predicted Kovats Retention Indices

Not Available
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide GC-MS (Non-derivatized) - 70eV, Positivesplash10-0002-6940000000-4c5e5fba854de5dd818c2017-09-01Wishart LabView Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide GC-MS (Non-derivatized) - 70eV, PositiveNot Available2021-10-12Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Positive-QTOFsplash10-03di-0290000000-4bbd32ea3cf6839685c92016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Positive-QTOFsplash10-03dj-6690000000-09188a9a230d043545892016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Positive-QTOFsplash10-006y-9400000000-cb2e7056fba1ca0a93022016-08-02Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Negative-QTOFsplash10-03di-0190000000-603233881d4be9d4e75f2016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Negative-QTOFsplash10-03di-0490000000-f64655af46d49b2dd1002016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Negative-QTOFsplash10-01vp-9600000000-f1002636141fa87914752016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Negative-QTOFsplash10-03di-0090000000-b9021f5353998a04f5a42021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Negative-QTOFsplash10-03di-0090000000-6a8452df7c580f23a0562021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Negative-QTOFsplash10-006x-9830000000-402ebb2fdbc9847c304a2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 10V, Positive-QTOFsplash10-03di-0290000000-639f378c8798442546bc2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 20V, Positive-QTOFsplash10-03di-0690000000-d7be88aa632dec231dde2021-09-24Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - N-(Heptan-4-yl)benzo[d][1,3]dioxole-5-carboxamide 40V, Positive-QTOFsplash10-0002-2900000000-2506919175ee89b1fba92021-09-24Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB009549
KNApSAcK IDNot Available
Chemspider ID17207458
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound22831877
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDrw1590361
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). EAFUS: Everything Added to Food in the United States.. .