4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

C15H18N2O2 — CID 63344782

IUPAC4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C15H18N2O2/c1-10-4-6-13(8-11(10)2)9-14-16-15(19-17-14)7-5-12(3)18/h4,6,8H,5,7,9H2,1-3H3
InChIKeyAGPHLNZBRGVRCF-UHFFFAOYSA-N
MW258.32 g/mol
LogP2.80
Rot. Bonds5

About 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one

4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (PubChem CID 63344782) has the molecular formula C15H18N2O2 and a molecular weight of 258.32 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.

Molecular Properties

Compound Name4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
PubChem CID63344782
Molecular FormulaC15H18N2O2
Molecular Weight258.32 g/mol
Exact Mass258.14
IUPAC Name4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
SMILESCC(=O)CCc1nc(Cc2ccc(C)c(C)c2)no1
InChIInChI=1S/C15H18N2O2/c1-10-4-6-13(8-11(10)2)9-14-16-15(19-17-14)7-5-12(3)18/h4,6,8H,5,7,9H2,1-3H3
InChIKeyAGPHLNZBRGVRCF-UHFFFAOYSA-N
XLogP2.80
TPSA55.99 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylpropan-1-amine
CID 62901278
N-[2-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethyl]-2-methylpropan-2-amine
CID 62900939
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 55202789
3-[3-[(3,4-dimethoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propanoic acid
CID 60863892
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62901112
1-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methoxypropan-2-ol
CID 63349395
N-[[5-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]ethanamine
CID 62538489
4-[3-[(2-bromophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344518
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-hydroxybutanenitrile
CID 106524614
4-(3,4-dimethylphenyl)butan-2-one;propane
CID 143070567
4-[3-[(3-chloro-2-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one
CID 82806983
4-[3-(3-bromo-4-methylphenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 114015505

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The IUPAC name of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one (CID 63344782) is 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one.
What is the SMILES notation for 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The canonical SMILES for 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is CC(=O)CCc1nc(Cc2ccc(C)c(C)c2)no1.
What is the InChIKey of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
The InChIKey is AGPHLNZBRGVRCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O2/c1-10-4-6-13(8-11(10)2)9-14-16-15(19-17-14)7-5-12(3)18/h4,6,8H,5,7,9H2,1-3H3.
What are the key properties of 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one?
4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dimethylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-one is sourced from PubChem (CID 63344782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).