General Information of the Compound
Compound ID
CP0437197
Compound Name
2-(benzyloxy)-1-(4-(2-methoxyphenyl)piperazin-1-yl)ethanone
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Structure
Formula
C20H24N2O3
Molecular Weight
340.423
Canonical SMILES
COc1ccccc1N1CCN(CC1)C(=O)COCc1ccccc1
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InChI
InChI=1S/C20H24N2O3/c1-24-19-10-6-5-9-18(19)21-11-13-22(14-12-21)20(23)16-25-15-17-7-3-2-4-8-17/h2-10H,11-16H2,1H3
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InChIKey
LNZIUFFHKAZRAV-UHFFFAOYSA-N
Physicochemical Property
logP
2.5606
Rotatable Bonds
6
Heavy Atom Count
25
Polar Areas
42.01
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
4
Complexity
25

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 53325141
ChEMBL ID
CHEMBL1688372
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01247, Metabotropic glutamate receptor 5
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
EC50 = 9200 nM
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