3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

C13H23N3O2 — CID 116702223

IUPAC3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCCC(OCC)c1noc(C2CNCC2C)n1
InChIInChI=1S/C13H23N3O2/c1-4-6-11(17-5-2)12-15-13(18-16-12)10-8-14-7-9(10)3/h9-11,14H,4-8H2,1-3H3
InChIKeyLEFFKHNTGVLWJK-UHFFFAOYSA-N
MW253.35 g/mol
LogP2.27
Rot. Bonds6

About 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole

3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (PubChem CID 116702223) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
PubChem CID116702223
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
SMILESCCCC(OCC)c1noc(C2CNCC2C)n1
InChIInChI=1S/C13H23N3O2/c1-4-6-11(17-5-2)12-15-13(18-16-12)10-8-14-7-9(10)3/h9-11,14H,4-8H2,1-3H3
InChIKeyLEFFKHNTGVLWJK-UHFFFAOYSA-N
XLogP2.27
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-ethoxyethyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 64539424
[5-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]oxolan-2-yl]methanamine
CID 116702191
3-(2-ethoxypropan-2-yl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 116704462
3-(methoxymethyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63720553
(1S)-1-[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565568
[3-(1-ethoxybutyl)-1,2,4-oxadiazol-5-yl]methanol
CID 116732822
3-(1-ethoxybutyl)-N-ethyl-1,2,4-oxadiazol-5-amine
CID 116730902
5-(7-azabicyclo[2.2.1]heptan-2-yl)-3-(1-ethoxypropyl)-1,2,4-oxadiazole
CID 116702093
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]cyclohexan-1-ol
CID 116732801
2-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]cyclopentan-1-amine
CID 116702159
4-[3-(1-ethoxypropyl)-1,2,4-oxadiazol-5-yl]oxolan-3-amine
CID 116701893
3-cyclopropyl-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole
CID 63721270

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The IUPAC name of 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole (CID 116702223) is 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The canonical SMILES for 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is CCCC(OCC)c1noc(C2CNCC2C)n1.
What is the InChIKey of 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
The InChIKey is LEFFKHNTGVLWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-4-6-11(17-5-2)12-15-13(18-16-12)10-8-14-7-9(10)3/h9-11,14H,4-8H2,1-3H3.
What are the key properties of 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole?
3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole has a molecular weight of 253.35 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-ethoxybutyl)-5-(4-methylpyrrolidin-3-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 116702223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).