4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile

C22H24N4O2 — CID 55989637

IUPAC4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile
SMILESCCOc1ccc(-c2noc(CN(CC)C(C)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-4-26(16(3)18-8-6-17(14-23)7-9-18)15-21-24-22(25-28-21)19-10-12-20(13-11-19)27-5-2/h6-13,16H,4-5,15H2,1-3H3
InChIKeyZADGNAUSRVRTKY-UHFFFAOYSA-N
MW376.46 g/mol
LogP4.59
Rot. Bonds8

About 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile

4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile (PubChem CID 55989637) has the molecular formula C22H24N4O2 and a molecular weight of 376.46 g/mol. Its IUPAC name is 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile.

Molecular Properties

Compound Name4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile
PubChem CID55989637
Molecular FormulaC22H24N4O2
Molecular Weight376.46 g/mol
Exact Mass376.19
IUPAC Name4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile
SMILESCCOc1ccc(-c2noc(CN(CC)C(C)c3ccc(C#N)cc3)n2)cc1
InChIInChI=1S/C22H24N4O2/c1-4-26(16(3)18-8-6-17(14-23)7-9-18)15-21-24-22(25-28-21)19-10-12-20(13-11-19)27-5-2/h6-13,16H,4-5,15H2,1-3H3
InChIKeyZADGNAUSRVRTKY-UHFFFAOYSA-N
XLogP4.59
TPSA75.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(4-cyanophenyl)phenyl] 3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]propanoate
CID 55577146
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-cyanophenoxy)acetate
CID 8521349
3-[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-[1-(4-fluorophenyl)ethyl]-N-methylpropanamide
CID 46587836
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-(4-ethylphenyl)ethanamine
CID 112815116
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropanamide
CID 56923225
2-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-6-(4-propan-2-ylphenyl)pyridazin-3-one
CID 53077352
[3-(4-propan-2-ylphenyl)-1,2,4-oxadiazol-5-yl]methyl 2-(4-ethoxyphenoxy)acetate
CID 8522826
N-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]-2-(4-phenylphenoxy)-N-propan-2-ylacetamide
CID 71663676
N-[(5-chlorothiophen-2-yl)methyl]-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]prop-2-en-1-amine
CID 55571468
N-[[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2-(4-methylphenoxy)-N-propan-2-ylacetamide
CID 2986501
2-(4-chloro-2-fluorophenyl)-N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methylacetamide
CID 100751479
N-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(furan-2-ylmethyl)-1-phenylmethanamine
CID 55571234

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile?
The IUPAC name of 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile (CID 55989637) is 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile.
What is the SMILES notation for 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile?
The canonical SMILES for 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile is CCOc1ccc(-c2noc(CN(CC)C(C)c3ccc(C#N)cc3)n2)cc1.
What is the InChIKey of 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile?
The InChIKey is ZADGNAUSRVRTKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2/c1-4-26(16(3)18-8-6-17(14-23)7-9-18)15-21-24-22(25-28-21)19-10-12-20(13-11-19)27-5-2/h6-13,16H,4-5,15H2,1-3H3.
What are the key properties of 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile?
4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile has a molecular weight of 376.46 g/mol, XLogP of 4.59, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[3-(4-ethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl-ethylamino]ethyl]benzonitrile is sourced from PubChem (CID 55989637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).