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Brl 20596

CAT: 0013-GTR19197993-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19197993-02Size:50 mg
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Description
Brl 20596
CAS Number
69082-47-9
Field of Research
Neuroscience, Pharmacology & Drug Discovery
Smiles
N (C (=O) C1CCN (CC2=CC=CC=C2) CC1) C3=C (OC) C=C (N) C (Cl) =C3
Molecular Formula
C20H24ClN3O2
Molecular Weight
373.88
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Brl 20596

RN & structure given in first source; RN given refers to parent cpd

CAS Number69082-47-9
PubChem CID129634
IUPAC NameN-(4-amino-5-chloro-2-methoxyphenyl)-1-benzylpiperidine-4-carboxamide
Molecular FormulaC20H24ClN3O2
Molecular Weight373.9
XLogP3
Topological Polar Surface Area67.6
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Heavy Atom Count26
Formal Charge0
Complexity450
SMILES
COC1=C(C=C(C(=C1)N)Cl)NC(=O)C2CCN(CC2)CC3=CC=CC=C3
InChI
InChI=1S/C20H24ClN3O2/c1-26-19-12-17(22)16(21)11-18(19)23-20(25)15-7-9-24(10-8-15)13-14-5-3-2-4-6-14/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25)
InChIKey
CIOOCLHMBKBLRB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Brl 20596
CAS: 69082-47-9
CID: 129634
Formula: C20H24ClN3O2
MW: 373.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight373.9
XLogP33
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count5
Exact Mass373.1557047
Monoisotopic Mass373.1557047
Topological Polar Surface Area67.6 Ų
Heavy Atom Count26
Formal Charge0
Complexity450
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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