General Information of the Compound
Compound ID
CP0072942
Compound Name
N-[3-(benzylmethylamino)propyl]-4-methoxybenzamide
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Structure
Formula
C19H24N2O2
Molecular Weight
312.413
Canonical SMILES
COc1ccc(cc1)C(=O)NCCCN(C)Cc1ccccc1
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InChI
InChI=1S/C19H24N2O2/c1-21(15-16-7-4-3-5-8-16)14-6-13-20-19(22)17-9-11-18(23-2)12-10-17/h3-5,7-12H,6,13-15H2,1-2H3,(H,20,22)
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InChIKey
DJEAVYPAPNVIRK-UHFFFAOYSA-N
Physicochemical Property
logP
2.9471
Rotatable Bonds
8
Heavy Atom Count
23
Polar Areas
41.57
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
23

"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: 18118651
ChEMBL ID
CHEMBL4168852
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: PT03632, Sigma intracellular receptor 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
Ki > 1200 nM
   TI
   LI
   LO
   TS
Protein ID: PT01509, Sigma non-opioid intracellular receptor 1
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000001 Jurkat Homo sapiens (Human)  1
1
Ki = 37 nM
   TI
   LI
   LO
   TS
Cell Viability or Cytotoxicity Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000004 SH-SY5Y Homo sapiens (Human)  1
1
IC50 = 100000 nM
   TI
   LI
   LO
   TS