General Information of the Compound
Compound ID
CP0532363
Compound Name
N-[3-[2-[(3,5-dimethoxyphenyl)methoxy]-5-methoxyphenyl]propyl]acetamide
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Structure
Formula
C21H27NO5
Molecular Weight
373.449
Canonical SMILES
COc1ccc(OCc2cc(OC)cc(OC)c2)c(CCCNC(C)=O)c1
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InChI
InChI=1S/C21H27NO5/c1-15(23)22-9-5-6-17-12-18(24-2)7-8-21(17)27-14-16-10-19(25-3)13-20(11-16)26-4/h7-8,10-13H,5-6,9,14H2,1-4H3,(H,22,23)
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InChIKey
RJJHZVKALYIRGM-UHFFFAOYSA-N
Physicochemical Property
logP
3.3601
Rotatable Bonds
10
Heavy Atom Count
27
Polar Areas
66.02
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
5
Complexity
27

"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: 46884551
ChEMBL ID
CHEMBL1091998
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: PT02174, Melatonin receptor type 1B
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  1
1
Ki = 0.0326 nM
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