4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile

C16H25N3O2 — CID 106527106

IUPAC4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCCOC1(c2noc(CCCC#N)n2)CCC(C)(C)CC1
InChIInChI=1S/C16H25N3O2/c1-4-20-16(10-8-15(2,3)9-11-16)14-18-13(21-19-14)7-5-6-12-17/h4-11H2,1-3H3
InChIKeyGCNCRLVKOMGKOH-UHFFFAOYSA-N
MW291.40 g/mol
LogP3.75
Rot. Bonds6

About 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile

4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile (PubChem CID 106527106) has the molecular formula C16H25N3O2 and a molecular weight of 291.40 g/mol. Its IUPAC name is 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile.

Molecular Properties

Compound Name4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
PubChem CID106527106
Molecular FormulaC16H25N3O2
Molecular Weight291.40 g/mol
Exact Mass291.19
IUPAC Name4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile
SMILESCCOC1(c2noc(CCCC#N)n2)CCC(C)(C)CC1
InChIInChI=1S/C16H25N3O2/c1-4-20-16(10-8-15(2,3)9-11-16)14-18-13(21-19-14)7-5-6-12-17/h4-11H2,1-3H3
InChIKeyGCNCRLVKOMGKOH-UHFFFAOYSA-N
XLogP3.75
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.40
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[3-(1-ethoxycyclopentyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 116781658
5-(azetidin-3-ylmethyl)-3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazole
CID 116742954
2-[[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 116742983
4-[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]butan-1-ol
CID 116781736
(1R)-1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104915562
4-[3-(1-ethoxycyclohexyl)-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106527668
4-[3-(4-ethoxyoxan-4-yl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 116742227
2-[[3-(1-ethoxy-4-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetonitrile
CID 106527680
1-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]cyclobutan-1-amine
CID 116742976
4-[3-(1-methoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanoic acid
CID 116744159
2-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-N-methylpropan-2-amine
CID 116742957
4-(3-ethyl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523822

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The IUPAC name of 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile (CID 106527106) is 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile.
What is the SMILES notation for 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The canonical SMILES for 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile is CCOC1(c2noc(CCCC#N)n2)CCC(C)(C)CC1.
What is the InChIKey of 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
The InChIKey is GCNCRLVKOMGKOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-4-20-16(10-8-15(2,3)9-11-16)14-18-13(21-19-14)7-5-6-12-17/h4-11H2,1-3H3.
What are the key properties of 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile?
4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile has a molecular weight of 291.40 g/mol, XLogP of 3.75, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-ethoxy-4,4-dimethylcyclohexyl)-1,2,4-oxadiazol-5-yl]butanenitrile is sourced from PubChem (CID 106527106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).