General Information of the Compound
Compound ID
CP0511980
Compound Name
N-[1-(3-butoxyphenyl)ethyl]-N-prop-1-en-2-ylhydroxylamine
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Structure
Formula
C15H23NO2
Molecular Weight
249.354
Canonical SMILES
CCCCOc1cccc(c1)C(C)N(O)C(C)=C
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InChI
InChI=1S/C15H23NO2/c1-5-6-10-18-15-9-7-8-14(11-15)13(4)16(17)12(2)3/h7-9,11,13,17H,2,5-6,10H2,1,3-4H3
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InChIKey
LDZVRZURHACLEX-UHFFFAOYSA-N
Physicochemical Property
logP
4.1513
Rotatable Bonds
7
Heavy Atom Count
18
Polar Areas
32.7
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
3
Complexity
18

"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: 44302058
ChEMBL ID
CHEMBL58866
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 = 390 nM
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