General Information of the Compound
Compound ID
CP0536996
Compound Name
N-benzyl-1-(1-benzylpiperidin-4-yl)methanamine
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Structure
Formula
C20H26N2
Molecular Weight
294.442
Canonical SMILES
C(NCc1ccccc1)C1CCN(Cc2ccccc2)CC1
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InChI
InChI=1S/C20H26N2/c1-3-7-18(8-4-1)15-21-16-19-11-13-22(14-12-19)17-20-9-5-2-6-10-20/h1-10,19,21H,11-17H2
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InChIKey
ONAOYLIDWZWIIL-UHFFFAOYSA-N
Physicochemical Property
logP
3.6884
Rotatable Bonds
6
Heavy Atom Count
22
Polar Areas
15.27
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
22

"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: 16459886
ChEMBL ID
CHEMBL4463684
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: PT02059, C-X-C chemokine receptor type 4
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
IC50 = 10000 nM
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