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

C14H23N3O2 — CID 106527658

IUPAC4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCCOC(c1noc(CC(C)CC#N)n1)C(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-6-18-12(14(3,4)5)13-16-11(19-17-13)9-10(2)7-8-15/h10,12H,6-7,9H2,1-5H3
InChIKeyRFSDUIBSEVBCDS-UHFFFAOYSA-N
MW265.36 g/mol
LogP3.29
Rot. Bonds6

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

4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (PubChem CID 106527658) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.

Molecular Properties

Compound Name4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
PubChem CID106527658
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
SMILESCCOC(c1noc(CC(C)CC#N)n1)C(C)(C)C
InChIInChI=1S/C14H23N3O2/c1-6-18-12(14(3,4)5)13-16-11(19-17-13)9-10(2)7-8-15/h10,12H,6-7,9H2,1-5H3
InChIKeyRFSDUIBSEVBCDS-UHFFFAOYSA-N
XLogP3.29
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 53.29
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
3-methyl-4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106523800
4-[3-[cyclohexyl(ethoxy)methyl]-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile
CID 106527029
1-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylpropan-2-amine
CID 116704244
1-cyclopropyl-2-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 116733585
3-methyl-4-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525367
2,2-dimethyl-1-[5-(2-methylbutyl)-1,2,4-oxadiazol-3-yl]propan-1-amine
CID 114876392
3-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 116732705
1-[3-(1-methoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3,3-dimethylbutan-2-amine
CID 116704120
5-(3-cyano-2-methylpropyl)-N-ethyl-1,2,4-oxadiazole-3-carboxamide
CID 106527914
3-methyl-4-(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)butanenitrile
CID 106527591
3-hydroxy-4-[3-(1-methoxyethyl)-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106525804

Frequently Asked Questions

What is the IUPAC name of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The IUPAC name of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile (CID 106527658) is 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile.
What is the SMILES notation for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The canonical SMILES for 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is CCOC(c1noc(CC(C)CC#N)n1)C(C)(C)C.
What is the InChIKey of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
The InChIKey is RFSDUIBSEVBCDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-6-18-12(14(3,4)5)13-16-11(19-17-13)9-10(2)7-8-15/h10,12H,6-7,9H2,1-5H3.
What are the key properties of 4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile?
4-[3-(1-ethoxy-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile has a molecular weight of 265.36 g/mol, XLogP of 3.29, 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-2,2-dimethylpropyl)-1,2,4-oxadiazol-5-yl]-3-methylbutanenitrile is sourced from PubChem (CID 106527658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).