Ethyl 2-[2-(azepan-1-yl)ethylcarbamoyl]-2-phenylbutanoate (CED0279701)

Record Information
Version1.0
Creation Date2026-08-30 09:14:42 UTC
Update Date2026-08-30 09:14:42 UTC
SynCED IDCED0279701
Secondary Accession Numbers
  • CHEM325024
Identification
Common NameEthyl 2-[2-(azepan-1-yl)ethylcarbamoyl]-2-phenylbutanoate
ClassSmall Molecule
Description
Ethyl 2-[2-(azepan-1-yl)ethylcarbamoyl]-2-phenylbutanoate is a chemical compound with the formula C21H32N2O3. It has an average molecular weight of 360.50 g/mol.
Contaminant TypeNot Available
Chemical Structure
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC21H32N2O3
Average Molecular MassNot Available
Monoisotopic Mass360.241 g/mol
CAS Registry Number96064-46-9
IUPAC NameNot Available
Traditional NameNot Available
SMILESCCC(C1=CC=CC=C1)(C(=O)NCCN2CCCCCC2)C(=O)OCC
InChI IdentifierInChI=1S/C21H32N2O3/c1-3-21(20(25)26-4-2,18-12-8-7-9-13-18)19(24)22-14-17-23-15-10-5-6-11-16-23/h7-9,12-13H,3-6,10-11,14-17H2,1-2H3,(H,22,24)
InChI KeyODOFRNAMDGQWDQ-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
837.0 Log mg/kg [470:1500]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
CEDs000619Manicure Pedicure?Manicure and pedicure procedures often involve the use of various synthetic chemicals, including solvents, nail polishes, and nail adhesives.Personal care & cosmeticsPubChem
CEDs000688Glass Coatings?Glass coatings are synthetic chemical formulations applied to glass surfaces to enhance properties such as durability, UV resistance, and aesthetic appeal.Building & ConstructionPubChem
CEDs000696Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.Industrial manufacturing & chemical processingPubChem
CEDs000739Inks?Inks are complex mixtures composed of pigments or dyes, solvents, resins, and additives used primarily for printing and writing applications.Paper, pulp & fiber productsPubChem
CEDs000741Pigment Pastes?Pigment pastes are concentrated dispersions of pigments used to impart color and properties to materials.Paper, pulp & fiber productsPubChem
Pathways
0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets
StructureProteinUniProt IDOrganismRelationshipDetails
5-hydroxytryptamine receptor 2B structureClick to view 3D structure5-hydroxytryptamine receptor 2BP41595HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.329
Statistical Significance
0.0398
Supporting Reference Compounds
686
E-value
310.073
Alpha-1A adrenergic receptor structureClick to view 3D structureAlpha-1A adrenergic receptorP35348HumansPredicted (SEA)
Prediction Confidence Score
0.312
Applicability Domain
0.333
Statistical Significance
0.0292
Supporting Reference Compounds
376
E-value
227.553
Click to view 3D structureD(2) dopamine receptorP61169RatPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.359
Statistical Significance
0.0452
Supporting Reference Compounds
528
E-value
352.268
Click to view 3D structureSigma non-opioid intracellular receptor 1Q60492Cavia porcellusPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.333
Statistical Significance
0.0302
Supporting Reference Compounds
229
E-value
235.105
B-cell lymphoma 3 protein structureClick to view 3D structureB-cell lymphoma 3 proteinP20749HumansPredicted (SEA)
Prediction Confidence Score
0.309
Applicability Domain
0.309
Statistical Significance
0.0023
Supporting Reference Compounds
1
E-value
18.1389
Muscarinic acetylcholine receptor M4 structureClick to view 3D structureMuscarinic acetylcholine receptor M4P08173HumansPredicted (SEA)
Prediction Confidence Score
0.344
Applicability Domain
0.389
Statistical Significance
0.0061
Supporting Reference Compounds
297
E-value
47.7216
Muscarinic acetylcholine receptor M1 structureClick to view 3D structureMuscarinic acetylcholine receptor M1P11229HumansPredicted (SEA)
Prediction Confidence Score
0.34
Applicability Domain
0.389
Statistical Significance
0.0109
Supporting Reference Compounds
385
E-value
84.5443
Muscarinic acetylcholine receptor M5 structureClick to view 3D structureMuscarinic acetylcholine receptor M5P08912HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.389
Statistical Significance
0.0061
Supporting Reference Compounds
266
E-value
47.7216
Muscarinic acetylcholine receptor M3 structureClick to view 3D structureMuscarinic acetylcholine receptor M3P20309HumansPredicted (SEA)
Prediction Confidence Score
0.338
Applicability Domain
0.389
Statistical Significance
0.0075
Supporting Reference Compounds
310
E-value
58.7762
D(3) dopamine receptor structureClick to view 3D structureD(3) dopamine receptorP35462HumansPredicted (SEA)
Prediction Confidence Score
0.333
Applicability Domain
0.389
Statistical Significance
0.0378
Supporting Reference Compounds
861
E-value
294.114
Click to view 3D structure5-hydroxytryptamine receptor 1AP19327Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.359
Statistical Significance
0.0297
Supporting Reference Compounds
541
E-value
231.601
5-hydroxytryptamine receptor 2A structureClick to view 3D structure5-hydroxytryptamine receptor 2AP28223HumansPredicted (SEA)
Prediction Confidence Score
0.332
Applicability Domain
0.389
Statistical Significance
0.0452
Supporting Reference Compounds
955
E-value
351.567
Voltage-gated inwardly rectifying potassium channel KCNH2 structureClick to view 3D structureVoltage-gated inwardly rectifying potassium channel KCNH2Q12809HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.339
Statistical Significance
0.0896
Supporting Reference Compounds
1498
E-value
697.218
Mu-type opioid receptor structureClick to view 3D structureMu-type opioid receptorP35372HumansPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.368
Statistical Significance
0.0456
Supporting Reference Compounds
527
E-value
354.837
Click to view 3D structureSigma non-opioid intracellular receptor 1Q9R0C9Rattus norvegicusPredicted (SEA)
Prediction Confidence Score
0.331
Applicability Domain
0.338
Statistical Significance
0.0115
Supporting Reference Compounds
207
E-value
89.6823
Muscarinic acetylcholine receptor M2 structureClick to view 3D structureMuscarinic acetylcholine receptor M2P08172HumansPredicted (SEA)
Prediction Confidence Score
0.33
Applicability Domain
0.389
Statistical Significance
0.0118
Supporting Reference Compounds
373
E-value
91.9399
Histamine H3 receptor structureClick to view 3D structureHistamine H3 receptorQ9Y5N1HumansPredicted (SEA)
Prediction Confidence Score
0.328
Applicability Domain
0.339
Statistical Significance
0.0167
Supporting Reference Compounds
294
E-value
130.397
Sigma non-opioid intracellular receptor 1 structureClick to view 3D structureSigma non-opioid intracellular receptor 1Q99720HumansPredicted (SEA)
Prediction Confidence Score
0.327
Applicability Domain
0.389
Statistical Significance
0.0386
Supporting Reference Compounds
562
E-value
300.887
D(2) dopamine receptor structureClick to view 3D structureD(2) dopamine receptorP14416HumansPredicted (SEA)
Prediction Confidence Score
0.326
Applicability Domain
0.389
Statistical Significance
0.0551
Supporting Reference Compounds
1103
E-value
428.638
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
0.323
Applicability Domain
0.323
Statistical Significance
0.003
Supporting Reference Compounds
1
E-value
23.0434
Alpha-2A adrenergic receptor structureClick to view 3D structureAlpha-2A adrenergic receptorP08913HumansPredicted (SEA)
Prediction Confidence Score
0.322
Applicability Domain
0.333
Statistical Significance
0.0245
Supporting Reference Compounds
487
E-value
190.497
Alpha-2C adrenergic receptor structureClick to view 3D structureAlpha-2C adrenergic receptorP18825HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.333
Statistical Significance
0.0208
Supporting Reference Compounds
386
E-value
161.926
5-hydroxytryptamine receptor 2C structureClick to view 3D structure5-hydroxytryptamine receptor 2CP28335HumansPredicted (SEA)
Prediction Confidence Score
0.317
Applicability Domain
0.338
Statistical Significance
0.0463
Supporting Reference Compounds
823
E-value
360.675
Histamine H1 receptor structureClick to view 3D structureHistamine H1 receptorP35367HumansPredicted (SEA)
Prediction Confidence Score
0.315
Applicability Domain
0.339
Statistical Significance
0.036
Supporting Reference Compounds
507
E-value
280.102
Cytochrome P450 2D6 structureClick to view 3D structureCytochrome P450 2D6P10635HumansPredicted (SEA)
Prediction Confidence Score
0.313
Applicability Domain
0.389
Statistical Significance
0.0756
Supporting Reference Compounds
1130
E-value
588.54
Concentrations
Not Available
External Links
IdentifiersNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available