2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C28H35N3O — CID 158302499

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C3CCC(C)(C)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H35N3O/c1-27(2)11-7-19(8-12-27)21-5-6-22(16-25(32)26-30-18-23(17-29)31-26)24(15-21)20-9-13-28(3,4)14-10-20/h5-6,9,15,18-19H,7-8,10-14,16H2,1-4H3,(H,30,31)
InChIKeyGMQYDRWPVVOKMI-UHFFFAOYSA-N
MW429.61 g/mol
LogP6.98
Rot. Bonds5

About 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 158302499) has the molecular formula C28H35N3O and a molecular weight of 429.61 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID158302499
Molecular FormulaC28H35N3O
Molecular Weight429.61 g/mol
Exact Mass429.28
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C3CCC(C)(C)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C28H35N3O/c1-27(2)11-7-19(8-12-27)21-5-6-22(16-25(32)26-30-18-23(17-29)31-26)24(15-21)20-9-13-28(3,4)14-10-20/h5-6,9,15,18-19H,7-8,10-14,16H2,1-4H3,(H,30,31)
InChIKeyGMQYDRWPVVOKMI-UHFFFAOYSA-N
XLogP6.98
TPSA69.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.61
LogP ≤ 56.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2,6-dioxopiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386971
[4-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]cyclohexyl] formate
CID 147558519
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(3-hydroxy-8-oxabicyclo[3.2.1]octan-3-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159488533
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159071294
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
5-[3-(4,4-dimethylcyclohexen-1-yl)-4-[2-(5-isocyano-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dimethyl-1,3-diazinan-2-one
CID 58386953
2-[2-[2-(cyclohexen-1-yl)-4-piperidin-4-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 160559955
2-[2-[2-(cyclohexen-1-yl)-4-(oxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 159116674
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-[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-[2-[2-(cyclohepten-1-yl)-4-(1,3-dimethyl-2-oxo-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386946
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[(5R)-1,5-dimethyl-8-oxabicyclo[3.2.1]octan-3-yl]phenyl]-1H-imidazole-2-carboxamide
CID 144570247

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 158302499) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C3CCC(C)(C)CC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is GMQYDRWPVVOKMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N3O/c1-27(2)11-7-19(8-12-27)21-5-6-22(16-25(32)26-30-18-23(17-29)31-26)24(15-21)20-9-13-28(3,4)14-10-20/h5-6,9,15,18-19H,7-8,10-14,16H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 429.61 g/mol, XLogP of 6.98, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4,4-dimethylcyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 158302499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).