Benzylfentanyl
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- Benzylfentanyl
- DrugBank Accession Number
- DB09182
- Background
Benzylfentanyl (R-4129) is a fentanyl analog opioid that was on the list of Schedule I drugs in America in 1985 due to its structural similarity to fentanyl. In 2010 it was removed from the list after it was found to have minimal opioid activity. Benzylfentanyl has a Ki of 213nM at the mu opioid receptor, binding around 200x less strongly than fentanyl itself.
- Type
- Small Molecule
- Groups
- Illicit
- Structure
- Weight
- Average: 322.452
Monoisotopic: 322.204513465 - Chemical Formula
- C21H26N2O
- Synonyms
- Not Available
- External IDs
- NSC-73402
- R-4129
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Piperidines
- Sub Class
- Benzylpiperidines
- Direct Parent
- N-benzylpiperidines
- Alternative Parents
- Anilides / Phenylmethylamines / Benzylamines / Aralkylamines / Tertiary carboxylic acid amides / Trialkylamines / Amino acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Amine / Amino acid or derivatives / Anilide / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Benzylamine / Carbonyl group / Carboxamide group show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 9BV2D1A57H
- CAS number
- 1474-02-8
- InChI Key
- POQDXIFVWVZVML-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H26N2O/c1-2-21(24)23(19-11-7-4-8-12-19)20-13-15-22(16-14-20)17-18-9-5-3-6-10-18/h3-12,20H,2,13-17H2,1H3
- IUPAC Name
- N-(1-benzylpiperidin-4-yl)-N-phenylpropanamide
- SMILES
- CCC(=O)N(C1CCN(CC2=CC=CC=C2)CC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 252141
- PubChem Substance
- 310265090
- ChemSpider
- 220920
- ChEMBL
- CHEMBL172155
- ZINC
- ZINC000004808161
- Wikipedia
- Benzylfentanyl
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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
Property Value Source Water Solubility 0.0534 mg/mL ALOGPS logP 3.64 ALOGPS logP 3.53 Chemaxon logS -3.8 ALOGPS pKa (Strongest Basic) 8.18 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 23.55 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.73 m3·mol-1 Chemaxon Polarizability 36.4 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-0093000000-ac1e543813cabb3df15b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-003a41dd8f383055dc65 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0aor-9262000000-7c9df6a228de28db7614 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01b9-3297000000-71ea4d7598aa888e700c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-2901000000-e3517429eee44a303880 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-5941000000-6d4fe113cb3e3df348b0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 197.3738633 predictedDarkChem Lite v0.1.0 [M-H]- 173.11003 predictedDeepCCS 1.0 (2019) [M+H]+ 197.6624633 predictedDarkChem Lite v0.1.0 [M+H]+ 175.46803 predictedDeepCCS 1.0 (2019) [M+Na]+ 197.4011633 predictedDarkChem Lite v0.1.0 [M+Na]+ 181.95401 predictedDeepCCS 1.0 (2019)
Drug created at October 14, 2015 21:24 / Updated at June 12, 2020 16:52