2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide

C23H25N3O3 — CID 176545946

IUPAC2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide
SMILESCC(C)(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=C=O
InChIInChI=1S/C22H25N3O.CO2/c1-22(2,3)17-10-9-16(19(12-17)15-7-5-4-6-8-15)11-20(26)21-24-14-18(13-23)25-21;2-1-3/h7,9-10,12,14H,4-6,8,11H2,1-3H3,(H,24,25);
InChIKeyJVKZMRYSJPANQF-UHFFFAOYSA-N
MW391.47 g/mol
LogP4.38
Rot. Bonds4

About 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide

2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide (PubChem CID 176545946) has the molecular formula C23H25N3O3 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide.

Molecular Properties

Compound Name2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide
PubChem CID176545946
Molecular FormulaC23H25N3O3
Molecular Weight391.47 g/mol
Exact Mass391.19
IUPAC Name2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide
SMILESCC(C)(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=C=O
InChIInChI=1S/C22H25N3O.CO2/c1-22(2,3)17-10-9-16(19(12-17)15-7-5-4-6-8-15)11-20(26)21-24-14-18(13-23)25-21;2-1-3/h7,9-10,12,14H,4-6,8,11H2,1-3H3,(H,24,25);
InChIKeyJVKZMRYSJPANQF-UHFFFAOYSA-N
XLogP4.38
TPSA103.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159035745
2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 160559955
2-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386946
2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159116674
2-[2-[4-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
2-[2-(cyclohexen-1-yl)-4-(2-ethylsulfonylethyl)phenyl]-1-(5-ethynyl-1H-imidazol-2-yl)ethanone
CID 157125944
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149322326
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-methyl-6-methylsulfanylhexan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159374180
2-[2-[4-[1-(4-acetylpiperazin-1-yl)-2-methylpropan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147357743
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(1,1-dioxo-1,4-thiazinan-4-yl)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 157265615
2-[3-(cyclohexen-1-yl)-4-[2-(5-ethynyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-N,N-dimethylethanesulfonamide
CID 157125945
5-[3-(cyclohepten-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 58386944

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide?
The IUPAC name of 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide (CID 176545946) is 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide.
What is the SMILES notation for 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide?
The canonical SMILES for 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide is CC(C)(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCCCC2)c1.O=C=O.
What is the InChIKey of 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide?
The InChIKey is JVKZMRYSJPANQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O.CO2/c1-22(2,3)17-10-9-16(19(12-17)15-7-5-4-6-8-15)11-20(26)21-24-14-18(13-23)25-21;2-1-3/h7,9-10,12,14H,4-6,8,11H2,1-3H3,(H,24,25);.
What are the key properties of 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide?
2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide has a molecular weight of 391.47 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-tert-butyl-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;carbon dioxide is sourced from PubChem (CID 176545946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).