(1-methyl-4-phenyl-3-prop-2-enylpiperidin-4-yl) propanoate (CED0060714)

Record Information

Version

1.0

Creation Date

2026-08-29 11:13:22 UTC

Update Date

2026-08-29 11:13:22 UTC

Accession Number

CHEM310078

Identification

Common Name

(1-methyl-4-phenyl-3-prop-2-enylpiperidin-4-yl) propanoate

Class

Small Molecule

Description

(1-methyl-4-phenyl-3-prop-2-enylpiperidin-4-yl) propanoate is a chemical compound with the formula C18H25NO2 and an average molecular weight of 287.40 g/mol. This substance has been found in or released from two recorded sources: electrically stimulated smoking devices, categorized under electrical and electronic equipment, and non-electric simulated smoking devices, categorized under household cleaning and consumer products.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₈H₂₅NO₂

Average Molecular Mass

Not Available

Monoisotopic Mass

287.189 g/mol

CAS Registry Number

25384-17-2

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

CCC(=O)OC1(CCN(CC1CC=C)C)C2=CC=CC=C2

InChI Identifier

InChI=1S/C18H25NO2/c1-4-9-16-14-19(3)13-12-18(16,21-17(20)5-2)15-10-7-6-8-11-15/h4,6-8,10-11,16H,1,5,9,12-14H2,2-3H3

InChI Key

KGYFOSCXVAXULR-UHFFFAOYSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Organoleptic Effects

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

Not Available

Spectra

Spectrum Type	Description	Splash Key	Deposition Date	View
Predicted GC-MS	Predicted GC-MS Spectrum	splash10-03di-3190000000-9c17c1a29b493cf3e934	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-052r-3090000000-98a4aa1008ff26e464e3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9270000000-e9583936c70a8a501dc1	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0pb9-9010000000-28a1c5c09f070bcc9e86	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-000i-1090000000-40d67580339026467191	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0ac0-3490000000-c742d02ddfcbaf56a2d3	Not Available	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum	splash10-0a4i-9830000000-6e68898c591162f7d3e1	Not Available	View Spectrum

Toxicity Profile

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Toxicity Values

Toxicity Value	Unit	Value Range	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Reference
213.0	Log mg/kg	[120:380]	Rat	LD50	oral	predicted	Not Available

Health Effects

Health Effect	Relationship	Direction	Reference

Exposure Sources

Source ID	Source	Sector	Reference
518	Electrically Stimulated Smoking Devices	Electrical & Electronic Equipment	Not Available
559	Non Electric Simulated Smoking Devices	Household cleaning & consumer products	Not Available
602	Molluscicides	Agriculture & land management	Not Available
607	Rodenticides(1)	Agriculture & land management	Not Available
608	Rodenticides	Agriculture & land management	Not Available

Pathways

0 pathways

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Mu-type opioid receptor	P35372	Humans	Predicted (SEA)	295.438
Click to view 3D structure	Sodium-dependent serotonin transporter	P31652	Rattus norvegicus	Predicted (SEA)	108.6
Click to view 3D structure	D(2) dopamine receptor	P61169	Rat	Predicted (SEA)	245.77
Click to view 3D structure	Mu-type opioid receptor	P33535	Rattus norvegicus	Predicted (SEA)	265.466
Click to view 3D structure	CXXC-type zinc finger protein 5	Q7LFL8	Humans	Predicted (SEA)	1.16774
Click to view 3D structure	Kappa-type opioid receptor	P41145	Humans	Predicted (SEA)	426.147
Click to view 3D structure	Delta-type opioid receptor	P41143	Humans	Predicted (SEA)	399.834
Click to view 3D structure	Sodium-dependent dopamine transporter	P23977	Rattus norvegicus	Predicted (SEA)	125.804
Click to view 3D structure	Mu-type opioid receptor	P97266	Cavia porcellus	Predicted (SEA)	301.432
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	1353.72
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q60492	Cavia porcellus	Predicted (SEA)	368.149
Click to view 3D structure	Kappa-type opioid receptor	P41144	Cavia porcellus	Predicted (SEA)	345.417
Click to view 3D structure	D(1A) dopamine receptor	P18901	Rattus norvegicus	Predicted (SEA)	254.333
Click to view 3D structure	Sodium-dependent serotonin transporter	P31645	Humans	Predicted (SEA)	625.285
Click to view 3D structure	Sigma non-opioid intracellular receptor 1	Q99720	Humans	Predicted (SEA)	778.025
Click to view 3D structure	F-box/LRR-repeat protein 19	Q6PCT2	Humans	Predicted (SEA)	2.72472
Click to view 3D structure	Mu-type opioid receptor	P42866	Mus musculus	Predicted (SEA)	267.412
Click to view 3D structure	Delta-type opioid receptor	P33533	Rattus norvegicus	Predicted (SEA)	381.305
Click to view 3D structure	Transporter	Q63380	Rattus norvegicus	Predicted (SEA)	60.6445
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	694.415
Click to view 3D structure	CXXC-type zinc finger protein 4	Q9H2H0	Humans	Predicted (SEA)	3.34752
Click to view 3D structure	Delta-type opioid receptor	P32300	Mus musculus	Predicted (SEA)	390.647
Click to view 3D structure	Sodium-dependent noradrenaline transporter	P23975	Humans	Predicted (SEA)	661.018
Click to view 3D structure	Muscarinic acetylcholine receptor M1	P08482	Rattus norvegicus	Predicted (SEA)	153.052
Click to view 3D structure	Lysine-specific demethylase 2A	Q9Y2K7	Humans	Predicted (SEA)	26.1573