3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile

C17H21N3O — CID 106524410

IUPAC3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C17H21N3O/c1-4-17(3,9-10-18)12-16-19-15(20-21-16)11-14-7-5-13(2)6-8-14/h5-8H,4,9,11-12H2,1-3H3
InChIKeyUZJMREGLIVKRPP-UHFFFAOYSA-N
MW283.38 g/mol
LogP3.84
Rot. Bonds6

About 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile

3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile (PubChem CID 106524410) has the molecular formula C17H21N3O and a molecular weight of 283.38 g/mol. Its IUPAC name is 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile.

Molecular Properties

Compound Name3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile
PubChem CID106524410
Molecular FormulaC17H21N3O
Molecular Weight283.38 g/mol
Exact Mass283.17
IUPAC Name3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile
SMILESCCC(C)(CC#N)Cc1nc(Cc2ccc(C)cc2)no1
InChIInChI=1S/C17H21N3O/c1-4-17(3,9-10-18)12-16-19-15(20-21-16)11-14-7-5-13(2)6-8-14/h5-8H,4,9,11-12H2,1-3H3
InChIKeyUZJMREGLIVKRPP-UHFFFAOYSA-N
XLogP3.84
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.38
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-[[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523598
3-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525835
3-[[3-(4-fluorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 106523946
2-methyl-4-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 62330601
3-[(4-bromophenyl)methyl]-5-[(4-methylphenyl)methyl]-1,2,4-oxadiazole
CID 56648292
3-[(3-cyclobutyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpentanenitrile
CID 106525266
5-[2-(cyanomethyl)-2-methylbutyl]-1,2,4-oxadiazole-3-carboxylic acid
CID 106526618
3-[[3-(3-hydroxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]-3-methylpentanenitrile
CID 107922321
2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 62330251
N-methyl-2-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]ethanamine
CID 55061768
3-methyl-3-[(3-pyrrolidin-1-yl-1,2,4-oxadiazol-5-yl)methyl]pentanenitrile
CID 106527590
N-ethyl-1-[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62827855

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile?
The IUPAC name of 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile (CID 106524410) is 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile.
What is the SMILES notation for 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile?
The canonical SMILES for 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile is CCC(C)(CC#N)Cc1nc(Cc2ccc(C)cc2)no1.
What is the InChIKey of 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile?
The InChIKey is UZJMREGLIVKRPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O/c1-4-17(3,9-10-18)12-16-19-15(20-21-16)11-14-7-5-13(2)6-8-14/h5-8H,4,9,11-12H2,1-3H3.
What are the key properties of 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile?
3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile has a molecular weight of 283.38 g/mol, XLogP of 3.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methyl]pentanenitrile is sourced from PubChem (CID 106524410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).