3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride

C16H22ClN3O3 — CID 120840020

IUPAC3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Cc2noc(CC3CCNC3)n2)cc1OC.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-20-13-4-3-11(7-14(13)21-2)8-15-18-16(22-19-15)9-12-5-6-17-10-12;/h3-4,7,12,17H,5-6,8-10H2,1-2H3;1H
InChIKeySBZZDLZUDMORJX-UHFFFAOYSA-N
MW339.82 g/mol
LogP2.25
Rot. Bonds6

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

3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (PubChem CID 120840020) has the molecular formula C16H22ClN3O3 and a molecular weight of 339.82 g/mol. Its IUPAC name is 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.

Molecular Properties

Compound Name3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
PubChem CID120840020
Molecular FormulaC16H22ClN3O3
Molecular Weight339.82 g/mol
Exact Mass339.13
IUPAC Name3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
SMILESCOc1ccc(Cc2noc(CC3CCNC3)n2)cc1OC.Cl
InChIInChI=1S/C16H21N3O3.ClH/c1-20-13-4-3-11(7-14(13)21-2)8-15-18-16(22-19-15)9-12-5-6-17-10-12;/h3-4,7,12,17H,5-6,8-10H2,1-2H3;1H
InChIKeySBZZDLZUDMORJX-UHFFFAOYSA-N
XLogP2.25
TPSA69.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.82
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3,4-dimethoxyphenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole
CID 119948333
5-(8-azabicyclo[3.2.1]octan-3-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazole;hydrochloride
CID 119948303
3-[(4-chlorophenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 120841337
4-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]azepan-2-one
CID 167803128
[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methanamine;hydrochloride
CID 119948324
3-[(3,4-dimethoxyphenyl)methyl]-5-[(5,5-dimethylpiperidin-2-yl)methyl]-1,2,4-oxadiazole
CID 167910926
3-[(4-chlorophenyl)methyl]-5-(piperidin-4-ylmethyl)-1,2,4-oxadiazole;hydrochloride
CID 119948432
3-[(3,4-dimethoxyphenyl)methyl]piperidine;hydrochloride
CID 17039525
3-benzyl-5-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 62688942
[1-[[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]cyclohexyl]methanamine;hydrochloride
CID 120840012
5-[(3,4-dimethylphenyl)methyl]-3-(piperidin-3-ylmethyl)-1,2,4-oxadiazole
CID 63222044
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanenitrile
CID 106524077

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The IUPAC name of 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride (CID 120840020) is 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride.
What is the SMILES notation for 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The canonical SMILES for 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is COc1ccc(Cc2noc(CC3CCNC3)n2)cc1OC.Cl.
What is the InChIKey of 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
The InChIKey is SBZZDLZUDMORJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3.ClH/c1-20-13-4-3-11(7-14(13)21-2)8-15-18-16(22-19-15)9-12-5-6-17-10-12;/h3-4,7,12,17H,5-6,8-10H2,1-2H3;1H.
What are the key properties of 3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride?
3-[(3,4-dimethoxyphenyl)methyl]-5-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride has a molecular weight of 339.82 g/mol, XLogP of 2.25, 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-(pyrrolidin-3-ylmethyl)-1,2,4-oxadiazole;hydrochloride is sourced from PubChem (CID 120840020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).