General Information of the Compound
Compound ID
CP0877300
Compound Name
2-(1-isopropyl-1H-benzo[d]imidazol-2-yl)pyrrolidinium
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Structure
Formula
C14H19N3
Molecular Weight
229.327
Canonical SMILES
CC(C)n1c(C2CCCN2)nc2ccccc21
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InChI
InChI=1S/C14H19N3/c1-10(2)17-13-8-4-3-6-11(13)16-14(17)12-7-5-9-15-12/h3-4,6,8,10,12,15H,5,7,9H2,1-2H3
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InChIKey
AIUFMZGXIZBXFE-UHFFFAOYSA-N
Physicochemical Property
logP
3.0417
Rotatable Bonds
2
Heavy Atom Count
17
Polar Areas
29.85
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
17

"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: 43142687
ChEMBL ID
CHEMBL3769607
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: PT04763, Trace amine-associated receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000025 HEK-293T Homo sapiens (Human)  1
1
EC50 = 12100 nM
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