General Information of the Compound
Compound ID
CP0566132
Compound Name
2-chloro-N-[[2-(4-methylpiperazin-1-yl)phenyl]methyl]benzamide
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Structure
Formula
C19H22ClN3O
Molecular Weight
343.858
Canonical SMILES
CN1CCN(CC1)c1ccccc1CNC(=O)c1ccccc1Cl
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InChI
InChI=1S/C19H22ClN3O/c1-22-10-12-23(13-11-22)18-9-5-2-6-15(18)14-21-19(24)16-7-3-4-8-17(16)20/h2-9H,10-14H2,1H3,(H,21,24)
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InChIKey
XVUDRRQJVLOCBA-UHFFFAOYSA-N
Physicochemical Property
logP
3.0218
Rotatable Bonds
4
Heavy Atom Count
24
Polar Areas
35.58
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
24

"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: 53550713
ChEMBL ID
CHEMBL4169834
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: PT01206, Histamine H1 receptor
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki > 10000 nM
   TI
   LI
   LO
   TS