General Information of the Compound
Compound ID
CP0466544
Compound Name
2-(4-Isobutyl-phenyl)-N-methoxy-propionamide
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Structure
Formula
C14H21NO2
Molecular Weight
235.327
Canonical SMILES
CONC(=O)C(C)c1ccc(CC(C)C)cc1
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InChI
InChI=1S/C14H21NO2/c1-10(2)9-12-5-7-13(8-6-12)11(3)14(16)15-17-4/h5-8,10-11H,9H2,1-4H3,(H,15,16)
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InChIKey
UOURTTOYLTUYKY-UHFFFAOYSA-N
Physicochemical Property
logP
2.6662
Rotatable Bonds
5
Heavy Atom Count
17
Polar Areas
38.33
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
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: 44305444
ChEMBL ID
CHEMBL65431
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: PT01743, Polyunsaturated fatty acid 5-lipoxygenase
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000194 RBL-1 Rattus norvegicus (Rat)  1
1
IC50 = 24000 nM
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