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

C12H16N2O3 — CID 15557955

IUPAC5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole
SMILESCOc1ccc(CC2=NN(C)CO2)cc1OC
InChIInChI=1S/C12H16N2O3/c1-14-8-17-12(13-14)7-9-4-5-10(15-2)11(6-9)16-3/h4-6H,7-8H2,1-3H3
InChIKeyYBSWJADWNFRWGZ-UHFFFAOYSA-N
MW236.27 g/mol
LogP1.48
Rot. Bonds4

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

5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole (PubChem CID 15557955) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole.

Molecular Properties

Compound Name5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole
PubChem CID15557955
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole
SMILESCOc1ccc(CC2=NN(C)CO2)cc1OC
InChIInChI=1S/C12H16N2O3/c1-14-8-17-12(13-14)7-9-4-5-10(15-2)11(6-9)16-3/h4-6H,7-8H2,1-3H3
InChIKeyYBSWJADWNFRWGZ-UHFFFAOYSA-N
XLogP1.48
TPSA43.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4,5-bis[(3,4-dimethoxyphenyl)methyl]-1-methylimidazol-2-amine
CID 90681304
5-[(3,4-dimethoxyphenyl)methyl]-1-propyltriazole-4-carbaldehyde
CID 82205109
azane;4-benzyl-1,2-dimethoxybenzene
CID 69220644
6-[(3,4-dimethoxyphenyl)methyl]-1,3-benzodioxol-5-ol
CID 71517955
2-[(3,4-dimethoxyphenyl)methyl]-1,3-oxazol-5-amine
CID 82290567
5-chloro-3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-thiadiazole
CID 46318449
5-[(3,4-dimethoxyphenyl)methyl]-2H-tetrazole
CID 684046
2-[(3,4-dimethoxyphenyl)methyl]furan
CID 71735507
2-[(3,4-dimethoxyphenyl)methyl]thiophene
CID 175110025
5-[(3,4-dimethoxyphenyl)methyl]-1-(3-methylbutyl)triazole-4-carbaldehyde
CID 94944762
2-(3,4-dimethoxyphenyl)-1-(2-methylpyrazol-3-yl)ethanone
CID 63960954
2-[(3,4-dimethoxyphenyl)methyl]-1-methylpyrrolidine
CID 23452506

Frequently Asked Questions

What is the IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole?
The IUPAC name of 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole (CID 15557955) is 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole.
What is the SMILES notation for 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole?
The canonical SMILES for 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole is COc1ccc(CC2=NN(C)CO2)cc1OC.
What is the InChIKey of 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole?
The InChIKey is YBSWJADWNFRWGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-14-8-17-12(13-14)7-9-4-5-10(15-2)11(6-9)16-3/h4-6H,7-8H2,1-3H3.
What are the key properties of 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole?
5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole has a molecular weight of 236.27 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3,4-dimethoxyphenyl)methyl]-3-methyl-2H-1,3,4-oxadiazole is sourced from PubChem (CID 15557955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).