1-[4-(4-fluorophenoxy)butyl]-3-(2-methoxyphenoxy)pyrrolidine (CED0049981)

Record Information
Version1.0
Creation Date2026-08-30 07:28:08 UTC
Update Date2026-08-30 07:28:08 UTC
SynCED IDCED0049981
Secondary Accession Numbers
  • CHEM323829
Identification
Common Name1-[4-(4-fluorophenoxy)butyl]-3-(2-methoxyphenoxy)pyrrolidine
ClassSmall Molecule
Description
1-[4-(4-fluorophenoxy)butyl]-3-(2-methoxyphenoxy)pyrrolidine is a chemical compound with the formula C21H26FNO3. It has an average molecular weight of 359.40 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H26FNO3
Average Molecular MassNot Available
Monoisotopic Mass359.190 g/mol
CAS Registry NumberNot Available
IUPAC NameNot Available
Traditional NameNot Available
SMILESCOC1=CC=CC=C1OC2CCN(C2)CCCCOC3=CC=C(C=C3)F
InChI IdentifierInChI=1S/C21H26FNO3/c1-24-20-6-2-3-7-21(20)26-19-12-14-23(16-19)13-4-5-15-25-18-10-8-17(22)9-11-18/h2-3,6-11,19H,4-5,12-16H2,1H3
InChI KeyUNHJSTWALKWRTH-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
607.0 Log mg/kg [340:1100]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 EffectRelationshipDirectionDescriptionReference
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
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.455
Statistical Significance
0.0093
Supporting Reference Compounds
861
E-value
72.1662
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.455
Statistical Significance
0.0103
Supporting Reference Compounds
955
E-value
80.1068
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.455
Statistical Significance
0.0135
Supporting Reference Compounds
1103
E-value
104.941
5-hydroxytryptamine receptor 1A structureClick to view 3D structure5-hydroxytryptamine receptor 1AP08908HumansPredicted (SEA)
Prediction Confidence Score
0.446
Applicability Domain
0.455
Statistical Significance
0.011
Supporting Reference Compounds
953
E-value
85.5563
Click to view 3D structureD(4) dopamine receptorP30729Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.437
Applicability Domain
0.455
Statistical Significance
0.0011
Supporting Reference Compounds
92
E-value
8.95266
D(1A) dopamine receptor structureClick to view 3D structureD(1A) dopamine receptorP21728HumansPredicted (SEA)
Prediction Confidence Score
0.426
Applicability Domain
0.448
Statistical Significance
0.0057
Supporting Reference Compounds
425
E-value
44.6076
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP08909RatPredicted (SEA)
Prediction Confidence Score
0.415
Applicability Domain
0.448
Statistical Significance
0.0037
Supporting Reference Compounds
185
E-value
28.8042
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.41
Applicability Domain
0.453
Statistical Significance
0.0246
Supporting Reference Compounds
1498
E-value
191.353
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.41
Applicability Domain
0.455
Statistical Significance
0.0075
Supporting Reference Compounds
507
E-value
58.7762
5-hydroxytryptamine receptor 7 structureClick to view 3D structure5-hydroxytryptamine receptor 7P34969HumansPredicted (SEA)
Prediction Confidence Score
0.406
Applicability Domain
0.439
Statistical Significance
0.0104
Supporting Reference Compounds
565
E-value
81.1189
D(1B) dopamine receptor structureClick to view 3D structureD(1B) dopamine receptorP21918HumansPredicted (SEA)
Prediction Confidence Score
0.394
Applicability Domain
0.448
Statistical Significance
0.0048
Supporting Reference Compounds
209
E-value
37.679
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.392
Applicability Domain
0.439
Statistical Significance
0.0095
Supporting Reference Compounds
686
E-value
74.1903
Sodium-dependent serotonin transporter structureClick to view 3D structureSodium-dependent serotonin transporterP31645HumansPredicted (SEA)
Prediction Confidence Score
0.385
Applicability Domain
0.434
Statistical Significance
0.0128
Supporting Reference Compounds
593
E-value
99.4135
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.383
Applicability Domain
0.455
Statistical Significance
0.0157
Supporting Reference Compounds
562
E-value
122.457
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.379
Applicability Domain
0.434
Statistical Significance
0.0066
Supporting Reference Compounds
386
E-value
51.0691
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.434
Statistical Significance
0.018
Supporting Reference Compounds
528
E-value
139.895
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP14842Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.406
Statistical Significance
0.0114
Supporting Reference Compounds
380
E-value
88.826
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.378
Applicability Domain
0.434
Statistical Significance
0.016
Supporting Reference Compounds
541
E-value
124.637
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.372
Applicability Domain
0.403
Statistical Significance
0.0291
Supporting Reference Compounds
527
E-value
226.308
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.37
Applicability Domain
0.434
Statistical Significance
0.0093
Supporting Reference Compounds
487
E-value
72.2441
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.367
Applicability Domain
0.434
Statistical Significance
0.0199
Supporting Reference Compounds
823
E-value
154.686
Click to view 3D structureSigma intracellular receptor 2Q5BJF2HumansPredicted (SEA)
Prediction Confidence Score
0.366
Applicability Domain
0.455
Statistical Significance
0.008
Supporting Reference Compounds
308
E-value
62.5129
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)
Prediction Confidence Score
0.364
Applicability Domain
0.368
Statistical Significance
0.0089
Supporting Reference Compounds
294
E-value
69.208
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.363
Applicability Domain
0.453
Statistical Significance
0.0034
Supporting Reference Compounds
266
E-value
26.858
5-hydroxytryptamine receptor 5A structureClick to view 3D structure5-hydroxytryptamine receptor 5AP47898HumansPredicted (SEA)
Prediction Confidence Score
0.361
Applicability Domain
0.406
Statistical Significance
0.005
Supporting Reference Compounds
225
E-value
39.0803
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available