3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole

C17H23N3O3 — CID 119948333

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(CC3CCNCC3)n2)cc1OC
InChIInChI=1S/C17H23N3O3/c1-21-14-4-3-13(9-15(14)22-2)10-16-19-17(23-20-16)11-12-5-7-18-8-6-12/h3-4,9,12,18H,5-8,10-11H2,1-2H3
InChIKeySJCCJDRQOOASFV-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.22
Rot. Bonds6

About 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole

3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole (PubChem CID 119948333) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
PubChem CID119948333
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
SMILESCOc1ccc(Cc2noc(CC3CCNCC3)n2)cc1OC
InChIInChI=1S/C17H23N3O3/c1-21-14-4-3-13(9-15(14)22-2)10-16-19-17(23-20-16)11-12-5-7-18-8-6-12/h3-4,9,12,18H,5-8,10-11H2,1-2H3
InChIKeySJCCJDRQOOASFV-UHFFFAOYSA-N
XLogP2.22
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120840020
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
CID 167803128
3-[(4-chlorophenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948432
3-[(3,4-dimethoxyphenyl)methyl]-5-[(5,5-dimethylpiperidin-2-yl)methyl]-1,2,4-oxadiazole
CID 167910926
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
2-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 62329655
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077
1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclopentan-1-ol
CID 75477955
3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120841337
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
CID 120840012

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole (CID 119948333) is 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole is COc1ccc(Cc2noc(CC3CCNCC3)n2)cc1OC.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is SJCCJDRQOOASFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-21-14-4-3-13(9-15(14)22-2)10-16-19-17(23-20-16)11-12-5-7-18-8-6-12/h3-4,9,12,18H,5-8,10-11H2,1-2H3.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole?
3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 317.39 g/mol, XLogP of 2.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 119948333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).