3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole

C17H21Cl2N3O2 — CID 86876731

IUPAC3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C2CCCN2CCOc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C17H21Cl2N3O2/c1-11(2)17-20-16(21-24-17)14-7-4-8-22(14)9-10-23-15-12(18)5-3-6-13(15)19/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyUKIIQLWJBOPSKG-UHFFFAOYSA-N
MW370.28 g/mol
LogP4.72
Rot. Bonds6

About 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole

3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 86876731) has the molecular formula C17H21Cl2N3O2 and a molecular weight of 370.28 g/mol. Its IUPAC name is 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID86876731
Molecular FormulaC17H21Cl2N3O2
Molecular Weight370.28 g/mol
Exact Mass369.10
IUPAC Name3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCC(C)c1nc(C2CCCN2CCOc2c(Cl)cccc2Cl)no1
InChIInChI=1S/C17H21Cl2N3O2/c1-11(2)17-20-16(21-24-17)14-7-4-8-22(14)9-10-23-15-12(18)5-3-6-13(15)19/h3,5-6,11,14H,4,7-10H2,1-2H3
InChIKeyUKIIQLWJBOPSKG-UHFFFAOYSA-N
XLogP4.72
TPSA51.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.28
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

5-propan-2-yl-3-[1-[3-(1H-pyrazol-4-yl)propyl]pyrrolidin-2-yl]-1,2,4-oxadiazole;hydroiodide
CID 167878547
2-propan-2-yl-5-[[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 95769217
2-benzyl-5-[[2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-1,3,4-oxadiazole
CID 86879145
1-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-N-methylmethanamine;hydrochloride
CID 119928392
3-[1-[(3-methylpyrrolidin-3-yl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole
CID 120899647
N-methyl-N-[4-[[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetamide
CID 95781199
2-(1H-indol-3-yl)-1-[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779559
2-(2,3-dihydro-1H-inden-5-yl)-1-[(2S)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]ethanone
CID 95779584
3-[1-(piperidin-3-ylmethyl)azepan-2-yl]-5-propan-2-yl-1,2,4-oxadiazole;hydrochloride
CID 120856323
1-[2-(2,6-dichlorophenoxy)ethyl]-2-(1-methylimidazol-2-yl)piperazine;hydrochloride
CID 120870426
[(2R)-2-(5-propan-2-yl-1,2,4-oxadiazol-3-yl)azepan-1-yl]-pyridin-2-ylmethanone
CID 97345487
5-[(2,6-dichlorophenoxy)methyl]-3-(1-methylpiperazin-2-yl)-1,2,4-oxadiazole;hydrochloride
CID 120959616

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole (CID 86876731) is 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole is CC(C)c1nc(C2CCCN2CCOc2c(Cl)cccc2Cl)no1.
What is the InChIKey of 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is UKIIQLWJBOPSKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O2/c1-11(2)17-20-16(21-24-17)14-7-4-8-22(14)9-10-23-15-12(18)5-3-6-13(15)19/h3,5-6,11,14H,4,7-10H2,1-2H3.
What are the key properties of 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 370.28 g/mol, XLogP of 4.72, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-(2,6-dichlorophenoxy)ethyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 86876731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).