General Information of the Compound
Compound ID
CP0452109
Compound Name
N-[3-[5-methoxy-2-[(3-methoxyphenyl)methoxy]phenyl]propyl]acetamide
    Show/Hide
Structure
Formula
C20H25NO4
Molecular Weight
343.423
Canonical SMILES
COc1cccc(COc2ccc(OC)cc2CCCNC(C)=O)c1
    Show/Hide
InChI
InChI=1S/C20H25NO4/c1-15(22)21-11-5-7-17-13-19(24-3)9-10-20(17)25-14-16-6-4-8-18(12-16)23-2/h4,6,8-10,12-13H,5,7,11,14H2,1-3H3,(H,21,22)
    Show/Hide
InChIKey
BXVNHHHDHBAPPO-UHFFFAOYSA-N
Physicochemical Property
logP
3.3515
Rotatable Bonds
9
Heavy Atom Count
25
Polar Areas
56.79
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
4
Complexity
25

"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).

    Show/Hide
Click to Show/Hide the External Link(s) of This Compound
PubChem ID
CID: 46884553
ChEMBL ID
CHEMBL1092646
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: PT01843, Melatonin receptor type 1A
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 441 nM
   TI
   LI
   LO
   TS