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β-Methylfentanyl

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Identification

Generic Name
β-Methylfentanyl
DrugBank Accession Number
DB09171
Background

β-Methylfentanyl is an analgesic of the opioid class. It is an analog of the potent opioid, fentanyl.

Type
Small Molecule
Groups
Illicit
Structure
3D
Similar Structures
Weight
Average: 350.506
Monoisotopic: 350.235813594
Chemical Formula
C23H30N2O
Synonyms
  • beta-Methylfentanyl
  • Betamethylfentanyl
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available
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Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as fentanyls. These are compounds containing the fentanyl moiety or a derivative, which is based on a N-(1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide skeleton.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Fentanyls
Direct Parent
Fentanyls
Alternative Parents
Phenylpropylamines / Anilides / Aralkylamines / Tertiary carboxylic acid amides / Trialkylamines / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
show 1 more
Substituents
Amine / Amino acid or derivatives / Anilide / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonyl group / Carboxamide group / Carboxylic acid derivative
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9658A8O6GK
CAS number
79146-56-8
InChI Key
UXIGUKSHASXDNI-UHFFFAOYSA-N
InChI
InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-14-16-24(17-15-22)18-19(2)20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3
IUPAC Name
N-phenyl-N-[1-(2-phenylpropyl)piperidin-4-yl]propanamide
SMILES
CCC(=O)N(C1CCN(CC(C)C2=CC=CC=C2)CC1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
6425761
PubChem Substance
310265080
ChemSpider
4931228
Wikipedia
Beta-Methylfentanyl

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0134 mg/mLALOGPS
logP4.51ALOGPS
logP4.18Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)9.07Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area23.55 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity107.95 m3·mol-1Chemaxon
Polarizability40.7 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6t-1294000000-97570f8b0a6d7e1d6b65
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0029000000-1d90892182a79e76b4b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-1498000000-71181b68fedaa7f6a2f1
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-9453000000-704142ab1289acfe3162
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gb9-0921000000-4c8b73c9acf07bcc226d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00tf-4922000000-178431d236b6972ef802
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.9943
predicted
DeepCCS 1.0 (2019)
[M+H]+183.35228
predicted
DeepCCS 1.0 (2019)
[M+Na]+191.24928
predicted
DeepCCS 1.0 (2019)

Drug created at October 14, 2015 20:48 / Updated at June 12, 2020 16:52