ContaminantDB: 3-Methylfentanyl

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 11:28:41 UTC

Update Date

2016-11-09 01:23:01 UTC

Accession Number

CHEM043952

Identification

Common Name

3-Methylfentanyl

Class

Small Molecule

Description

The monocarboxylic acid amide resulting from the formal condensation of the aryl amino group of 3-methyl-N-phenyl-1-(2-phenylethyl)piperidin-4-amine with propanoic acid.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-MF	ChEBI
alpha-Methylfentanyl	ChEBI
Mefentanyl	ChEBI
N-(3-Methyl-1-(2-phenylethyl)-4-piperidinyl)-N-phenylpropanamide	ChEBI
a-Methylfentanyl	Generator
Α-methylfentanyl	Generator
3-Methyl-fentanyl	MeSH, HMDB
3-Methylfentanyl monohydrochloride	MeSH, HMDB
3-Methylfentanyl monohydrochloride, (cis)-isomer	MeSH, HMDB
3-Methylfentanyl mononitrate, (cis)-(+)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (cis)-(+-)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (cis)-(-)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (trans)-(+)-isomer	MeSH, HMDB
3-Methylfentanyl oxalate (1:1), (trans)-(+-)-isomer	MeSH, HMDB
3-Methylfentanyl, (cis)-(+)-isomer	MeSH, HMDB
3-Methylfentanyl, (cis)-(-)-isomer	MeSH, HMDB
3-Methylfentanyl, (cis)-isomer	MeSH, HMDB
3-Methylfentanyl, (trans)-(+-)-isomer	MeSH, HMDB
3-Methylfentanyl hydrochloride	MeSH, HMDB
3-Methylfentanyl	MeSH, HMDB

Chemical Formula

C₂₃H₃₀N₂O

Average Molecular Mass

350.497 g/mol

Monoisotopic Mass

350.236 g/mol

CAS Registry Number

42045-86-3

IUPAC Name

N-[3-methyl-1-(2-phenylethyl)piperidin-4-yl]-N-phenylpropanamide

Traditional Name

3-methylfentanyl

SMILES

CCC(=O)N(C1CCN(CCC2=CC=CC=C2)CC1C)C1=CC=CC=C1

InChI Identifier

InChI=1S/C23H30N2O/c1-3-23(26)25(21-12-8-5-9-13-21)22-15-17-24(18-19(22)2)16-14-20-10-6-4-7-11-20/h4-13,19,22H,3,14-18H2,1-2H3

InChI Key

MLQRZXNZHAOCHQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as fentanyls. Fentanyls 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

Substituents

Fentanyl
Phenethylamine
Anilide
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Carboxylic acid derivative
Azacycle
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Amine
Carbonyl group
Organic oxide
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

piperidines (CHEBI:61092 )
monocarboxylic acid amide (CHEBI:61092 )

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.015 g/L	ALOGPS
logP	4.29	ALOGPS
logP	4.29	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Basic)	9.08	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	6	ChemAxon
Refractivity	107.9 m³·mol⁻¹	ChemAxon
Polarizability	41.64 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	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-5490000000-ed10d836e3b1b5911258	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-1149000000-db785e990dac360087cf	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0pb9-5793000000-8e47b10c7148ecdb2e12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-4910000000-83c42e70961a1ee97beb	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0019000000-12ecb312560ea70c533c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0005-3398000000-8c26e7a1136a07076b6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000l-6950000000-ec4bfa7e8ef953dd3424	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0019000000-23c2e26ecf47988be41d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udj-0294000000-216f67e39687117be2b6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-1910000000-5d3df320246b34330a2d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0009000000-b491086f38cc94d5db51	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-2093000000-dda69087f4aa8caf4d21	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-9560000000-b8f660a97c8c962b07e8	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

DB01571

HMDB ID

HMDB0259616

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Chemspider ID

ChEBI ID

PubChem Compound ID

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16621415

2. https://www.ncbi.nlm.nih.gov/pubmed/?term=4712637

3-Methylfentanyl (CHEM043952)

Structure for CHEM043952: 3-Methylfentanyl