3-(2-methylpiperidin-1-yl)propyl 2-(4-butoxyphenyl)acetate (CED0279786)

Record Information
Version1.0
Creation Date2026-08-30 09:21:09 UTC
Update Date2026-08-30 09:21:09 UTC
SynCED IDCED0279786
Secondary Accession Numbers
  • CHEM325109
Identification
Common Name3-(2-methylpiperidin-1-yl)propyl 2-(4-butoxyphenyl)acetate
ClassSmall Molecule
Description
3-(2-methylpiperidin-1-yl)propyl 2-(4-butoxyphenyl)acetate is a chemical compound with the formula C21H33NO3. It has an average molecular weight of 347.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H33NO3
Average Molecular MassNot Available
Monoisotopic Mass347.246 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCCCOC1=CC=C(C=C1)CC(=O)OCCCN2CCCCC2C
InChI IdentifierInChI=1S/C21H33NO3/c1-3-4-15-24-20-11-9-19(10-12-20)17-21(23)25-16-7-14-22-13-6-5-8-18(22)2/h9-12,18H,3-8,13-17H2,1-2H3
InChI KeyPPGOCYIQBBSDPQ-UHFFFAOYSA-N
Chemical Taxonomy
ClassificationNot classified
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Organoleptic EffectsNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted PropertiesNot Available
Spectra
SpectraNot Available
Toxicity Profile
Toxicity Values
Toxicity ValueOrganismDose DescriptorRoute of ExposurePredicted or ExperimentalToxicity RatingReference
2542.0 Log mg/kg [1400:4500]RatLD50oralpredictedNot AvailableNot Available
Toxicity / Toxin ClassNot Available
Mechanism of ToxicityNot Available
Carcinogenicity (IARC Classification)Not Available
Minimum Risk LevelNot Available
SymptomsNot Available
TreatmentNot Available
Health Effects
Health EffectRelationshipDirectionReference
Exposure Sources
Source IDSourceSectorReference
No Sources linked to this compound
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
Click to view 3D structureHistamine H3 receptorQ9QYN8Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
0.509
Statistical Significance
7.30e-04
Supporting Reference Compounds
80
E-value
5.68299
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)
Prediction Confidence Score
0.475
Applicability Domain
0.509
Statistical Significance
0.0021
Supporting Reference Compounds
294
E-value
16.2705
Transient receptor potential cation channel subfamily V member 3 structureClick to view 3D structureTransient receptor potential cation channel subfamily V member 3Q8K424Mus musculusPredicted (SEA)
Prediction Confidence Score
0.431
Applicability Domain
0.431
Statistical Significance
3.40e-04
Supporting Reference Compounds
1
E-value
2.64687
5-hydroxytryptamine receptor 3A structureClick to view 3D structure5-hydroxytryptamine receptor 3AP46098HumansPredicted (SEA)
Prediction Confidence Score
0.427
Applicability Domain
0.476
Statistical Significance
0.0015
Supporting Reference Compounds
228
E-value
11.4438
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.427
Applicability Domain
0.462
Statistical Significance
0.006
Supporting Reference Compounds
507
E-value
46.3981
Click to view 3D structure5-hydroxytryptamine receptor 3AP35563Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.42
Applicability Domain
0.476
Statistical Significance
5.70e-04
Supporting Reference Compounds
36
E-value
4.43741
Histamine H2 receptor structureClick to view 3D structureHistamine H2 receptorP25021HumansPredicted (SEA)
Prediction Confidence Score
0.401
Applicability Domain
0.462
Statistical Significance
0.0028
Supporting Reference Compounds
256
E-value
21.7978
Histamine H4 receptor structureClick to view 3D structureHistamine H4 receptorQ9H3N8HumansPredicted (SEA)
Prediction Confidence Score
0.396
Applicability Domain
0.462
Statistical Significance
0.0027
Supporting Reference Compounds
150
E-value
21.175
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)
Prediction Confidence Score
0.384
Applicability Domain
0.476
Statistical Significance
0.0092
Supporting Reference Compounds
376
E-value
71.3877
Sodium-dependent dopamine transporter structureClick to view 3D structureSodium-dependent dopamine transporterQ01959HumansPredicted (SEA)
Prediction Confidence Score
0.381
Applicability Domain
0.476
Statistical Significance
0.0077
Supporting Reference Compounds
506
E-value
59.6325
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.469
Statistical Significance
0.0413
Supporting Reference Compounds
1498
E-value
321.907
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.375
Applicability Domain
0.462
Statistical Significance
0.007
Supporting Reference Compounds
386
E-value
54.4945
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.353
Applicability Domain
0.476
Statistical Significance
0.0067
Supporting Reference Compounds
373
E-value
52.4704
Click to view 3D structureHistamine H1 receptorP31389Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.351
Applicability Domain
0.427
Statistical Significance
0.0053
Supporting Reference Compounds
101
E-value
41.4158
Acetylcholinesterase structureClick to view 3D structureAcetylcholinesteraseP22303HumansPredicted (SEA)
Prediction Confidence Score
0.349
Applicability Domain
0.431
Statistical Significance
0.016
Supporting Reference Compounds
406
E-value
124.87
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.346
Applicability Domain
0.382
Statistical Significance
0.0161
Supporting Reference Compounds
229
E-value
125.571
UDP-3-O-acyl-N-acetylglucosamine deacetylase structureClick to view 3D structureUDP-3-O-acyl-N-acetylglucosamine deacetylaseO67648Aquifex aeolicus (strain VF5)Predicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.345
Statistical Significance
0.0017
Supporting Reference Compounds
1
E-value
13.3122
Click to view 3D structureAlpha-1B adrenergic receptorP35368HumansPredicted (SEA)
Prediction Confidence Score
0.345
Applicability Domain
0.427
Statistical Significance
0.0115
Supporting Reference Compounds
298
E-value
89.7602
Sodium-dependent noradrenaline transporter structureClick to view 3D structureSodium-dependent noradrenaline transporterP23975HumansPredicted (SEA)
Prediction Confidence Score
0.341
Applicability Domain
0.476
Statistical Significance
0.0146
Supporting Reference Compounds
451
E-value
113.66
Click to view 3D structureHistamine H3 receptorQ9JI35Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.427
Statistical Significance
0.0026
Supporting Reference Compounds
56
E-value
20.63
Cytochrome P450 2C9 structureClick to view 3D structureCytochrome P450 2C9P11712HumansPredicted (SEA)
Prediction Confidence Score
0.336
Applicability Domain
0.4
Statistical Significance
0.0576
Supporting Reference Compounds
1245
E-value
448.334
Click to view 3D structureSigma intracellular receptor 2Q5U3Y7Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.334
Applicability Domain
0.361
Statistical Significance
0.0101
Supporting Reference Compounds
110
E-value
79.017
Amine oxidase [flavin-containing] B structureClick to view 3D structureAmine oxidase [flavin-containing] BP27338HumansPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.407
Statistical Significance
0.0189
Supporting Reference Compounds
315
E-value
147.369
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.318
Applicability Domain
0.338
Statistical Significance
0.0664
Supporting Reference Compounds
1130
E-value
516.607
Adenosine receptor A3 structureClick to view 3D structureAdenosine receptor A3P0DMS8HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.407
Statistical Significance
0.021
Supporting Reference Compounds
391
E-value
163.483
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available