General Information of the Compound
Compound ID
CP0488499
Compound Name
N-methyl-3-nitro-N-[2-(4-phenylpiperazin-1-yl)ethyl]aniline;hydrochloride
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Structure
Formula
C19H25ClN4O2
Molecular Weight
376.888
Canonical SMILES
Cl.CN(CCN1CCN(CC1)c1ccccc1)c1cccc(c1)[N+]([O-])=O
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InChI
InChI=1S/C19H24N4O2.ClH/c1-20(18-8-5-9-19(16-18)23(24)25)10-11-21-12-14-22(15-13-21)17-6-3-2-4-7-17;/h2-9,16H,10-15H2,1H3;1H
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InChIKey
SVAKGQQKDUUFNU-UHFFFAOYSA-N
Physicochemical Property
logP
3.275
Rotatable Bonds
6
Heavy Atom Count
26
Polar Areas
52.86
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
5
Complexity
26

"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: 90656715
ChEMBL ID
CHEMBL3262401
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: PT00941, 5-hydroxytryptamine receptor 7
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000006 HEK293 Homo sapiens (Human)  1
1
Ki = 332 nM
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   LI
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