3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide

C16H21N3O6 — CID 42581145

IUPAC3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C16H21N3O6/c1-4-16(8-20,9-21)18-14(22)15-17-13(19-25-15)10-5-6-11(23-2)12(7-10)24-3/h5-7,20-21H,4,8-9H2,1-3H3,(H,18,22)
InChIKeyXUWAOQVPNFHVDI-UHFFFAOYSA-N
MW351.36 g/mol
LogP0.62
Rot. Bonds8

About 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide

3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide (PubChem CID 42581145) has the molecular formula C16H21N3O6 and a molecular weight of 351.36 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide
PubChem CID42581145
Molecular FormulaC16H21N3O6
Molecular Weight351.36 g/mol
Exact Mass351.14
IUPAC Name3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide
SMILESCCC(CO)(CO)NC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1
InChIInChI=1S/C16H21N3O6/c1-4-16(8-20,9-21)18-14(22)15-17-13(19-25-15)10-5-6-11(23-2)12(7-10)24-3/h5-7,20-21H,4,8-9H2,1-3H3,(H,18,22)
InChIKeyXUWAOQVPNFHVDI-UHFFFAOYSA-N
XLogP0.62
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.36
LogP ≤ 50.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[2-[(3,4,5-trimethoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 17083952
3-(3,4-dimethoxyphenyl)-N-[2-[(2-methoxybenzoyl)amino]ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 16765622
3-(3,4-dimethoxyphenyl)-N-(1-hydroxy-3-phenylpropan-2-yl)-1,2,4-oxadiazole-5-carboxamide
CID 45370860
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-methoxyphenyl)-1,2,4-oxadiazole-5-carboxamide
CID 16765831
3-(3,4-dimethoxyphenyl)-N-[(2-fluorophenyl)methyl]-1,2,4-oxadiazole-5-carboxamide
CID 43819048
N-[2-[(3,4-dimethoxybenzoyl)amino]ethyl]-3-(4-fluorophenyl)-1,2,4-oxadiazole-5-carboxamide
CID 17083893
3-(3,4-dimethoxyphenyl)-N-[2-(3,5-dimethylpyrazol-1-yl)ethyl]-1,2,4-oxadiazole-5-carboxamide
CID 42569020
N-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-2,2-dimethylpropanamide
CID 6492223
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 79799127
2-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-N-ethylbenzamide
CID 3159477
2-(3,4-dimethoxyphenyl)-N-[3-(hydroxymethyl)pentan-3-yl]acetamide
CID 62517073
N-[3-(chloromethyl)pentan-3-yl]-3,4-dimethoxybenzamide
CID 114304525

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide (CID 42581145) is 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide is CCC(CO)(CO)NC(=O)c1nc(-c2ccc(OC)c(OC)c2)no1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide?
The InChIKey is XUWAOQVPNFHVDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O6/c1-4-16(8-20,9-21)18-14(22)15-17-13(19-25-15)10-5-6-11(23-2)12(7-10)24-3/h5-7,20-21H,4,8-9H2,1-3H3,(H,18,22).
What are the key properties of 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide?
3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide has a molecular weight of 351.36 g/mol, XLogP of 0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-1,2,4-oxadiazole-5-carboxamide is sourced from PubChem (CID 42581145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).