3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole

C14H18N2O2 — CID 63362112

IUPAC3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1cc(C)cc(OCc2noc(C(C)C)n2)c1
InChIInChI=1S/C14H18N2O2/c1-9(2)14-15-13(16-18-14)8-17-12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKeyQGRKXLUVGQTNTD-UHFFFAOYSA-N
MW246.31 g/mol
LogP3.39
Rot. Bonds4

About 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole

3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole (PubChem CID 63362112) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
PubChem CID63362112
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole
SMILESCc1cc(C)cc(OCc2noc(C(C)C)n2)c1
InChIInChI=1S/C14H18N2O2/c1-9(2)14-15-13(16-18-14)8-17-12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3
InChIKeyQGRKXLUVGQTNTD-UHFFFAOYSA-N
XLogP3.39
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-propan-2-yl-3-[(4-propan-2-ylphenoxy)methyl]-1,2,4-oxadiazole
CID 63362147
(1R)-1-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanol
CID 78930415
(1R)-1-[4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 78933139
(1R)-1-[3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 55188676
3-[(2-cyclopropyl-4-pyridinyl)oxymethyl]-5-propan-2-yl-1,2,4-oxadiazole
CID 138049382
(1S)-1-[4-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanol
CID 63650770
(1S)-1-[2-fluoro-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanamine
CID 107718894
ethyl 4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]benzoate
CID 63862752
(1R)-1-[2-fluoro-4-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]ethanol
CID 107719931
1-[5-methyl-2-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]phenyl]propan-2-amine
CID 63325984
3-[(5-propan-2-yl-1,2,4-oxadiazol-3-yl)methoxy]naphthalen-2-ol
CID 61497370
3-[(3,5-dimethylphenoxy)methyl]-5-(4-methoxyphenyl)-1,2,4-oxadiazole
CID 78878775

Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The IUPAC name of 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole (CID 63362112) is 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole is Cc1cc(C)cc(OCc2noc(C(C)C)n2)c1.
What is the InChIKey of 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
The InChIKey is QGRKXLUVGQTNTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-9(2)14-15-13(16-18-14)8-17-12-6-10(3)5-11(4)7-12/h5-7,9H,8H2,1-4H3.
What are the key properties of 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole?
3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole has a molecular weight of 246.31 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethylphenoxy)methyl]-5-propan-2-yl-1,2,4-oxadiazole is sourced from PubChem (CID 63362112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).