5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

C19H27N3O — CID 86952046

IUPAC5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(C2CCCN2Cc2nc(CC(C)C)no2)c1
InChIInChI=1S/C19H27N3O/c1-13(2)8-18-20-19(23-21-18)12-22-7-5-6-17(22)16-10-14(3)9-15(4)11-16/h9-11,13,17H,5-8,12H2,1-4H3
InChIKeyNOVRANFQTDINMB-UHFFFAOYSA-N
MW313.45 g/mol
LogP4.22
Rot. Bonds5

About 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole

5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 86952046) has the molecular formula C19H27N3O and a molecular weight of 313.45 g/mol. Its IUPAC name is 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID86952046
Molecular FormulaC19H27N3O
Molecular Weight313.45 g/mol
Exact Mass313.22
IUPAC Name5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCc1cc(C)cc(C2CCCN2Cc2nc(CC(C)C)no2)c1
InChIInChI=1S/C19H27N3O/c1-13(2)8-18-20-19(23-21-18)12-22-7-5-6-17(22)16-10-14(3)9-15(4)11-16/h9-11,13,17H,5-8,12H2,1-4H3
InChIKeyNOVRANFQTDINMB-UHFFFAOYSA-N
XLogP4.22
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.45
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 55536440
5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-3-propyl-1,2,4-oxadiazole
CID 134038787
N-(3,5-dichlorophenyl)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidine-2-carboxamide
CID 55628124
5-[(2-pyridin-4-ylpyrrolidin-1-yl)methyl]-3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazole
CID 127712347
3-butyl-5-[[2-(4-fluorophenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 134038786
5-[[2-(3-bromophenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 55828808
3-(2-methylpropyl)-5-[(2-pyridin-3-ylpiperazin-1-yl)methyl]-1,2,4-oxadiazole
CID 120754243
5-[[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728136
5-(2-methylpropyl)-3-[[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 95609560
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-propan-2-yl-1,2,4-oxadiazole
CID 51728138
5-[[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-methyl-1,2,4-oxadiazole
CID 51934766
5-[[2-(4-ethoxyphenyl)pyrrolidin-1-yl]methyl]-3-[(4-methoxyphenoxy)methyl]-1,2,4-oxadiazole
CID 42929567

Frequently Asked Questions

What is the IUPAC name of 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 86952046) is 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is Cc1cc(C)cc(C2CCCN2Cc2nc(CC(C)C)no2)c1.
What is the InChIKey of 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is NOVRANFQTDINMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O/c1-13(2)8-18-20-19(23-21-18)12-22-7-5-6-17(22)16-10-14(3)9-15(4)11-16/h9-11,13,17H,5-8,12H2,1-4H3.
What are the key properties of 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 313.45 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methyl]-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 86952046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).