2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile

C21H18N4O — CID 67586386

IUPAC2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
SMILESCc1c(C)n(Cc2ccccc2C#N)c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C21H18N4O/c1-15-16(2)25(14-20-10-6-4-8-18(20)12-23)21(26)24(15)13-19-9-5-3-7-17(19)11-22/h3-10H,13-14H2,1-2H3
InChIKeyXDMHUALHEWUOHN-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.11
Rot. Bonds4

About 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile

2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile (PubChem CID 67586386) has the molecular formula C21H18N4O and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
PubChem CID67586386
Molecular FormulaC21H18N4O
Molecular Weight342.40 g/mol
Exact Mass342.15
IUPAC Name2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile
SMILESCc1c(C)n(Cc2ccccc2C#N)c(=O)n1Cc1ccccc1C#N
InChIInChI=1S/C21H18N4O/c1-15-16(2)25(14-20-10-6-4-8-18(20)12-23)21(26)24(15)13-19-9-5-3-7-17(19)11-22/h3-10H,13-14H2,1-2H3
InChIKeyXDMHUALHEWUOHN-UHFFFAOYSA-N
XLogP3.11
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile (CID 67586386) is 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile is Cc1c(C)n(Cc2ccccc2C#N)c(=O)n1Cc1ccccc1C#N.
What is the InChIKey of 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile?
The InChIKey is XDMHUALHEWUOHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O/c1-15-16(2)25(14-20-10-6-4-8-18(20)12-23)21(26)24(15)13-19-9-5-3-7-17(19)11-22/h3-10H,13-14H2,1-2H3.
What are the key properties of 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile?
2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile has a molecular weight of 342.40 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(2-cyanophenyl)methyl]-4,5-dimethyl-2-oxoimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 67586386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).