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ICI 204,448

CAT: 0127-BUP03966-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03966-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
121264-04-8
Synonyms
ICI 204448, ICI204448, ICI-204448
Purity
=98%
Smiles
Cl.O=C(O)COC1=CC=CC(=C1)C(N(C(=O)CC2=CC=C(Cl)C(Cl)=C2)C)CN3CCCC3

Chemical Information

2-(3-(1-((2-(3,4-Dichlorophenyl)acetyl)methylamino)-2-(1-pyrrolidinyl)ethyl)phenoxy)acetic acid hydrochloride (1:1)

kappa opioid receptor agonist; structure given in first source

CAS Number121264-04-8
PubChem CID129407
IUPAC Name2-[3-[1-[[2-(3,4-dichlorophenyl)acetyl]-methylamino]-2-pyrrolidin-1-ylethyl]phenoxy]acetic acid;hydrochloride
Molecular FormulaC23H27Cl3N2O4
Molecular Weight501.8
Topological Polar Surface Area70.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Heavy Atom Count32
Formal Charge0
Complexity602
SMILES
CN(C(CN1CCCC1)C2=CC(=CC=C2)OCC(=O)O)C(=O)CC3=CC(=C(C=C3)Cl)Cl.Cl
InChI
InChI=1S/C23H26Cl2N2O4.ClH/c1-26(22(28)12-16-7-8-19(24)20(25)11-16)21(14-27-9-2-3-10-27)17-5-4-6-18(13-17)31-15-23(29)30;/h4-8,11,13,21H,2-3,9-10,12,14-15H2,1H3,(H,29,30);1H
InChIKey
FNDGLVOYAQNQPE-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-(3-(1-((2-(3,4-Dichlorophenyl)acetyl)methylamino)-2-(1-pyrrolidinyl)ethyl)phenoxy)acetic acid hydrochloride (1:1)
CAS: 121264-04-8
CID: 129407
Formula: C23H27Cl3N2O4
MW: 501.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight501.8
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count9
Exact Mass500.103640
Monoisotopic Mass500.103640
Topological Polar Surface Area70.1 Ų
Heavy Atom Count32
Formal Charge0
Complexity602
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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