General Information of the Compound
Compound ID
CP0953826
Compound Name
N,N'-Bis-(4-sec-butyl-phenyl)-N,N'-dimethyl-guanidine hydrochloride
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Structure
Formula
C23H34ClN3
Molecular Weight
387.999
Canonical SMILES
CCC(C)c1ccc(N(C)C(=N)N(C)c2ccc(C(C)CC)cc2)cc1.Cl
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InChI
InChI=1S/C23H33N3.ClH/c1-7-17(3)19-9-13-21(14-10-19)25(5)23(24)26(6)22-15-11-20(12-16-22)18(4)8-2;/h9-18,24H,7-8H2,1-6H3;1H
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InChIKey
JZCJANDEGBHNEQ-UHFFFAOYSA-N
Physicochemical Property
logP
6.64277
Rotatable Bonds
6
Heavy Atom Count
27
Polar Areas
30.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
1
Complexity
27

"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: 45261438
SID: 15725538
ChEMBL ID
CHEMBL545504
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: PT04059, Sodium channel protein type 2 subunit alpha
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
IC50 = 1000 nM
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