4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile

C21H23N3O — CID 71554326

IUPAC4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESCC(C)CN1C(c2ccc(C#N)cc2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-16(2)15-24-20(19-11-9-18(14-22)10-12-19)23-25-21(24,3)13-17-7-5-4-6-8-17/h4-12,16H,13,15H2,1-3H3
InChIKeyMDSDYKWNRNIUGB-UHFFFAOYSA-N
MW333.44 g/mol
LogP4.17
Rot. Bonds5

About 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile

4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile (PubChem CID 71554326) has the molecular formula C21H23N3O and a molecular weight of 333.44 g/mol. Its IUPAC name is 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile
PubChem CID71554326
Molecular FormulaC21H23N3O
Molecular Weight333.44 g/mol
Exact Mass333.18
IUPAC Name4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile
SMILESCC(C)CN1C(c2ccc(C#N)cc2)=NOC1(C)Cc1ccccc1
InChIInChI=1S/C21H23N3O/c1-16(2)15-24-20(19-11-9-18(14-22)10-12-19)23-25-21(24,3)13-17-7-5-4-6-8-17/h4-12,16H,13,15H2,1-3H3
InChIKeyMDSDYKWNRNIUGB-UHFFFAOYSA-N
XLogP4.17
TPSA48.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The IUPAC name of 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile (CID 71554326) is 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The canonical SMILES for 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile is CC(C)CN1C(c2ccc(C#N)cc2)=NOC1(C)Cc1ccccc1.
What is the InChIKey of 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
The InChIKey is MDSDYKWNRNIUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O/c1-16(2)15-24-20(19-11-9-18(14-22)10-12-19)23-25-21(24,3)13-17-7-5-4-6-8-17/h4-12,16H,13,15H2,1-3H3.
What are the key properties of 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile?
4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile has a molecular weight of 333.44 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-benzyl-5-methyl-4-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]benzonitrile is sourced from PubChem (CID 71554326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).