5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole

C12H21N3O2 — CID 114796047

IUPAC5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole
SMILESCCCc1nc(COCCC2CCNC2)no1
InChIInChI=1S/C12H21N3O2/c1-2-3-12-14-11(15-17-12)9-16-7-5-10-4-6-13-8-10/h10,13H,2-9H2,1H3
InChIKeyXSHXZWNVZAPAFL-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.54
Rot. Bonds7

About 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole

5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole (PubChem CID 114796047) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole
PubChem CID114796047
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC Name5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole
SMILESCCCc1nc(COCCC2CCNC2)no1
InChIInChI=1S/C12H21N3O2/c1-2-3-12-14-11(15-17-12)9-16-7-5-10-4-6-13-8-10/h10,13H,2-9H2,1H3
InChIKeyXSHXZWNVZAPAFL-UHFFFAOYSA-N
XLogP1.54
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(piperidin-4-ylmethoxymethyl)-5-propyl-1,2,4-oxadiazole
CID 55060613
5-(2-pyrrolidin-3-ylethyl)-3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazole
CID 104880611
5-ethyl-3-(piperidin-4-ylmethoxymethyl)-1,2,4-oxadiazole
CID 53414733
3-(2-methoxypropyl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 113391100
N-ethyl-2-[(5-propyl-1,2,4-oxadiazol-3-yl)methoxy]ethanamine
CID 62336676
2-[[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]methyl]morpholine
CID 66434616
3-(2-propoxyethyl)pyrrolidine
CID 114796170
5-(piperidin-3-ylmethyl)-3-propyl-1,2,4-oxadiazole
CID 62689973
N-methyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 63301786
N-propyl-N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]pyrrolidin-3-amine
CID 63304349
3-(3-methoxypentan-3-yl)-5-(2-pyrrolidin-3-ylethyl)-1,2,4-oxadiazole
CID 116741082
3-(2-heptoxyethyl)pyrrolidine
CID 114795978

Frequently Asked Questions

What is the IUPAC name of 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole (CID 114796047) is 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole is CCCc1nc(COCCC2CCNC2)no1.
What is the InChIKey of 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole?
The InChIKey is XSHXZWNVZAPAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-2-3-12-14-11(15-17-12)9-16-7-5-10-4-6-13-8-10/h10,13H,2-9H2,1H3.
What are the key properties of 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole?
5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole has a molecular weight of 239.32 g/mol, XLogP of 1.54, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-propyl-3-(2-pyrrolidin-3-ylethoxymethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 114796047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).