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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-12 02:04:40 UTC
Update Date2022-03-07 02:56:37 UTC
HMDB IDHMDB0040521
Secondary Accession Numbers
  • HMDB40521
Metabolite Identification
Common NameDipiperamide D
DescriptionDipiperamide D 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 very few articles have been published on Dipiperamide D.
Structure
Data?1563863559
Synonyms
ValueSource
Dipiperamide DMeSH
Chemical FormulaC36H40N2O6
Average Molecular Weight596.7126
Monoisotopic Molecular Weight596.288637022
IUPAC Name(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one
Traditional Name(2E)-3-{2,3-bis[(E)-2-(2H-1,3-benzodioxol-5-yl)ethenyl]-4-(piperidine-1-carbonyl)cyclobutyl}-1-(piperidin-1-yl)prop-2-en-1-one
CAS Registry NumberNot Available
SMILES
O=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC1
InChI Identifier
InChI=1S/C36H40N2O6/c39-34(37-17-3-1-4-18-37)16-13-29-27(11-7-25-9-14-30-32(21-25)43-23-41-30)28(35(29)36(40)38-19-5-2-6-20-38)12-8-26-10-15-31-33(22-26)44-24-42-31/h7-16,21-22,27-29,35H,1-6,17-20,23-24H2/b11-7+,12-8+,16-13+
InChI KeyZWDCRRZEPLDPMM-DSBBEBOLSA-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
  • N-acyl-piperidine
  • Styrene
  • Piperidine
  • Benzenoid
  • Tertiary carboxylic acid amide
  • Carboxamide group
  • Acetal
  • Carboxylic acid derivative
  • Oxacycle
  • Azacycle
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic nitrogen compound
  • Carbonyl group
  • 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 PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.0012 g/LALOGPS
logP5.06ALOGPS
logP5.14ChemAxon
logS-5.7ALOGPS
pKa (Strongest Basic)2.77ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area77.54 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity170.13 m³·mol⁻¹ChemAxon
Polarizability67.62 ųChemAxon
Number of Rings7ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+241.62231661259
DarkChem[M-H]-233.92931661259
DeepCCS[M+H]+242.95730932474
DeepCCS[M-H]-241.06130932474
DeepCCS[M-2H]-274.30430932474
DeepCCS[M+Na]+248.59530932474

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
Dipiperamide DO=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC16621.6Standard polar33892256
Dipiperamide DO=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC14793.9Standard non polar33892256
Dipiperamide DO=C(\C=C\C1C(\C=C\C2=CC3=C(OCO3)C=C2)C(\C=C\C2=CC3=C(OCO3)C=C2)C1C(=O)N1CCCCC1)N1CCCCC15464.0Semi standard non polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Dipiperamide D GC-MS (Non-derivatized) - 70eV, Positivesplash10-03e9-1606980000-54a28e262b3bbfe562942017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 10V, Negative-QTOFsplash10-0002-0000090000-4d4e55e34ba85a0a51422017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 20V, Negative-QTOFsplash10-000t-2100190000-5913abdf60b9f78d08fb2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 40V, Negative-QTOFsplash10-001i-9100160000-a72dcfb9622e7e9a20322017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 10V, Negative-QTOFsplash10-0002-0000090000-93a328aee0ee750fa5772021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 20V, Negative-QTOFsplash10-0002-0000090000-2384aaf2932964d1d7242021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 40V, Negative-QTOFsplash10-00fr-0203890000-fdb2164cfabcac58144f2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 10V, Positive-QTOFsplash10-01ot-0100490000-8643153b2cb9f991b1f12017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 20V, Positive-QTOFsplash10-08g0-1103930000-54be1cb7897b56e0763b2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 40V, Positive-QTOFsplash10-000i-4109330000-52a080ce4f3bc40c576f2017-09-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 10V, Positive-QTOFsplash10-0002-0000190000-699408a01753a30ef8652021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 20V, Positive-QTOFsplash10-0002-0100490000-31f1b4805459c839f30e2021-09-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Dipiperamide D 40V, Positive-QTOFsplash10-03di-4902740000-c1361c9e2189963244762021-09-23Wishart 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 IDFDB020287
KNApSAcK IDNot Available
Chemspider ID35014954
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound131752844
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .