4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

C16H25N3O2 — CID 106527029

IUPAC4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCCOC(c1noc(CC(C)CC#N)n1)C1CCCCC1
InChIInChI=1S/C16H25N3O2/c1-3-20-15(13-7-5-4-6-8-13)16-18-14(21-19-16)11-12(2)9-10-17/h12-13,15H,3-9,11H2,1-2H3
InChIKeyDIAULEUNHWXUEV-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.82
Rot. Bonds7

About 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile

4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106527029) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106527029
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCCOC(c1noc(CC(C)CC#N)n1)C1CCCCC1
InChIInChI=1S/C16H25N3O2/c1-3-20-15(13-7-5-4-6-8-13)16-18-14(21-19-16)11-12(2)9-10-17/h12-13,15H,3-9,11H2,1-2H3
InChIKeyDIAULEUNHWXUEV-UHFFFAOYSA-N
XLogP3.82
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106526944
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106527658
3-[3-[cyclohexyl(methoxy)methyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106527287
1-cyclopropyl-2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 116733478
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
1-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N,3-dimethylbutan-2-amine
CID 116733466
2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]-4-methylpentan-1-amine
CID 116703634
2-[[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexan-1-amine
CID 106483663
3-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 116781474
N-[1-cyclopropyl-2-[3-[cyclopropyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 116733456
2-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylpropan-1-amine
CID 116743617
1-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 116743615

Frequently Asked Questions

What is the IUPAC name of 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106527029) is 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CCOC(c1noc(CC(C)CC#N)n1)C1CCCCC1.
What is the InChIKey of 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is DIAULEUNHWXUEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-3-20-15(13-7-5-4-6-8-13)16-18-14(21-19-16)11-12(2)9-10-17/h12-13,15H,3-9,11H2,1-2H3.
What are the key properties of 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 291.40 g/mol, XLogP of 3.82, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106527029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).