3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

C17H24N2O2 — CID 59405227

IUPAC3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2nc(CCCC(C)(C)C)no2)c1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)10-6-9-15-18-16(21-19-15)12-13-7-5-8-14(11-13)20-4/h5,7-8,11H,6,9-10,12H2,1-4H3
InChIKeyNGZDEHIPQNOOOG-UHFFFAOYSA-N
MW288.39 g/mol
LogP4.04
Rot. Bonds6

About 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole

3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (PubChem CID 59405227) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
PubChem CID59405227
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole
SMILESCOc1cccc(Cc2nc(CCCC(C)(C)C)no2)c1
InChIInChI=1S/C17H24N2O2/c1-17(2,3)10-6-9-15-18-16(21-19-15)12-13-7-5-8-14(11-13)20-4/h5,7-8,11H,6,9-10,12H2,1-4H3
InChIKeyNGZDEHIPQNOOOG-UHFFFAOYSA-N
XLogP4.04
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 62653786
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 61262732
2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]acetic acid
CID 61272827
1-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63346314
N-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]prop-2-yn-1-amine
CID 79274026
4-[[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-1,3-thiazol-2-amine
CID 61261610
3-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]aniline
CID 43525273
1-cyclopropyl-2-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]-N-methylethanamine
CID 63350290
3-hydroxy-4-[3-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]butanenitrile
CID 106524109
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclobutan-1-amine
CID 120858568
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]butan-1-amine
CID 61324401
1-[5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]cyclohexan-1-amine
CID 61353308

Frequently Asked Questions

What is the IUPAC name of 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The IUPAC name of 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole (CID 59405227) is 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is COc1cccc(Cc2nc(CCCC(C)(C)C)no2)c1.
What is the InChIKey of 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
The InChIKey is NGZDEHIPQNOOOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-17(2,3)10-6-9-15-18-16(21-19-15)12-13-7-5-8-14(11-13)20-4/h5,7-8,11H,6,9-10,12H2,1-4H3.
What are the key properties of 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole?
3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole has a molecular weight of 288.39 g/mol, XLogP of 4.04, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4-dimethylpentyl)-5-[(3-methoxyphenyl)methyl]-1,2,4-oxadiazole is sourced from PubChem (CID 59405227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).