3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole

C16H29N3O2 — CID 106978023

IUPAC3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(C(OCC)C(C)(C)C)no2)CCCN1
InChIInChI=1S/C16H29N3O2/c1-6-9-16(10-8-11-17-16)14-18-13(19-21-14)12(20-7-2)15(3,4)5/h12,17H,6-11H2,1-5H3
InChIKeyNYHSGMCOOFCRSC-UHFFFAOYSA-N
MW295.43 g/mol
LogP3.57
Rot. Bonds6

About 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole

3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole (PubChem CID 106978023) has the molecular formula C16H29N3O2 and a molecular weight of 295.43 g/mol. Its IUPAC name is 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole
PubChem CID106978023
Molecular FormulaC16H29N3O2
Molecular Weight295.43 g/mol
Exact Mass295.23
IUPAC Name3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole
SMILESCCCC1(c2nc(C(OCC)C(C)(C)C)no2)CCCN1
InChIInChI=1S/C16H29N3O2/c1-6-9-16(10-8-11-17-16)14-18-13(19-21-14)12(20-7-2)15(3,4)5/h12,17H,6-11H2,1-5H3
InChIKeyNYHSGMCOOFCRSC-UHFFFAOYSA-N
XLogP3.57
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole (CID 106978023) is 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole is CCCC1(c2nc(C(OCC)C(C)(C)C)no2)CCCN1.
What is the InChIKey of 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
The InChIKey is NYHSGMCOOFCRSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O2/c1-6-9-16(10-8-11-17-16)14-18-13(19-21-14)12(20-7-2)15(3,4)5/h12,17H,6-11H2,1-5H3.
What are the key properties of 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole?
3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole has a molecular weight of 295.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxy-2,2-dimethylpropyl)-5-(2-propylpyrrolidin-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 106978023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).