3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole

C18H25N3O3 — CID 56818743

IUPAC3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(C2CCCN2Cc2noc(C(C)C)n2)c(OC)c1
InChIInChI=1S/C18H25N3O3/c1-12(2)18-19-17(20-24-18)11-21-9-5-6-15(21)14-8-7-13(22-3)10-16(14)23-4/h7-8,10,12,15H,5-6,9,11H2,1-4H3
InChIKeyFXCXIZKAYQUJOZ-UHFFFAOYSA-N
MW331.42 g/mol
LogP3.55
Rot. Bonds6

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

3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 56818743) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID56818743
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC Name3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCOc1ccc(C2CCCN2Cc2noc(C(C)C)n2)c(OC)c1
InChIInChI=1S/C18H25N3O3/c1-12(2)18-19-17(20-24-18)11-21-9-5-6-15(21)14-8-7-13(22-3)10-16(14)23-4/h7-8,10,12,15H,5-6,9,11H2,1-4H3
InChIKeyFXCXIZKAYQUJOZ-UHFFFAOYSA-N
XLogP3.55
TPSA60.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-tert-butyl-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 51934667
5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-3-phenyl-1,2,4-oxadiazole
CID 8856027
3-[[2-(3-methoxyphenyl)pyrrolidin-1-yl]methyl]-5-(2-methylpropyl)-1,2,4-oxadiazole
CID 55536440
2-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-4,5-dimethyl-1,3-oxazole
CID 94333445
(2S)-2-(2,4-dimethoxyphenyl)-1-ethylpyrrolidine
CID 94709986
3-(4-chlorophenyl)-5-[[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,2,4-oxadiazole
CID 8856305
2-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1-methylimidazole
CID 51260690
8-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]quinoline
CID 30385062
3-[1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-5-propan-2-yl-1,2-oxazole
CID 50809393
5-[(2S)-1-[(2,4-dimethoxyphenyl)methyl]pyrrolidin-2-yl]-3-propan-2-yl-1,2-oxazole
CID 95056275
5-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-1,3-thiazol-2-amine;hydrochloride
CID 120897748
2-[[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
CID 124721396

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 56818743) is 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole is COc1ccc(C2CCCN2Cc2noc(C(C)C)n2)c(OC)c1.
What is the InChIKey of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is FXCXIZKAYQUJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-12(2)18-19-17(20-24-18)11-21-9-5-6-15(21)14-8-7-13(22-3)10-16(14)23-4/h7-8,10,12,15H,5-6,9,11H2,1-4H3.
What are the key properties of 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 331.42 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 56818743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).