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CAT: 0926-EJB92464Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0926-EJB92464Size:100 mg
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CAS Number
854924-64-4
MDL Number
MFCD12546326
Smiles
C1CN (CC2=CC=CC=C21) CCCCNC (=O) C=CC3=CC=CC=C3
Molecular Formula
C22H26N2O
Molecular Weight
334.5 g/mol
Controlled
No

Chemical Information

((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide

a dopamine antagonist; selective for D3 dopamine receptors; structure in first source

CAS Number854924-64-4
PubChem CID10065496
IUPAC Name(E)-N-[4-(3,4-dihydro-1H-isoquinolin-2-yl)butyl]-3-phenylprop-2-enamide
Molecular FormulaC22H26N2O
Molecular Weight334.5
XLogP3.9
Topological Polar Surface Area32.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Heavy Atom Count25
Formal Charge0
Complexity428
SMILES
C1CN(CC2=CC=CC=C21)CCCCNC(=O)/C=C/C3=CC=CC=C3
InChI
InChI=1S/C22H26N2O/c25-22(13-12-19-8-2-1-3-9-19)23-15-6-7-16-24-17-14-20-10-4-5-11-21(20)18-24/h1-5,8-13H,6-7,14-18H2,(H,23,25)/b13-12+
InChIKey
GQPJBOOQHWEOKT-OUKQBFOZSA-N
Chemical Structure
2D Structure
2D structure of ((E)-N-4-(1,2,3,4-tetrahydroisoquinolin-2-yl)butyl)-3-phenylacrylamide
CAS: 854924-64-4
CID: 10065496
Formula: C22H26N2O
MW: 334.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight334.5
XLogP33.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count7
Exact Mass334.204513457
Monoisotopic Mass334.204513457
Topological Polar Surface Area32.3 Ų
Heavy Atom Count25
Formal Charge0
Complexity428
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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