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

C28H36N4O2 — CID 157243921

IUPAC2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN(C)C1CCC(O)(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H36N4O2/c1-27(2)11-7-19(8-12-27)24-16-21(28(34)13-9-23(10-14-28)32(3)4)6-5-20(24)15-25(33)26-30-18-22(17-29)31-26/h5-7,16,18,23,34H,8-15H2,1-4H3,(H,30,31)
InChIKeyAVNLTSCMZQUUJL-UHFFFAOYSA-N
MW460.62 g/mol
LogP4.99
Rot. Bonds6

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

2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 157243921) has the molecular formula C28H36N4O2 and a molecular weight of 460.62 g/mol. Its IUPAC name is 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID157243921
Molecular FormulaC28H36N4O2
Molecular Weight460.62 g/mol
Exact Mass460.28
IUPAC Name2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCN(C)C1CCC(O)(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C28H36N4O2/c1-27(2)11-7-19(8-12-27)24-16-21(28(34)13-9-23(10-14-28)32(3)4)6-5-20(24)15-25(33)26-30-18-22(17-29)31-26/h5-7,16,18,23,34H,8-15H2,1-4H3,(H,30,31)
InChIKeyAVNLTSCMZQUUJL-UHFFFAOYSA-N
XLogP4.99
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.62
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 149514339
2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-hydroxy-2,2,6,6-tetramethyl-1-(2,2,2-trifluoroethyl)piperidin-4-yl]phenyl]-1-(5-methyl-1H-imidazol-2-yl)ethanone
CID 157167640
5-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(1-hydroxy-4-oxo-cyclohexyl)-phenyl]-amide
CID 24826778
5-Cyano-1H-imidazole-2-carboxylic acid [4-(4-dimethylamino-1-hydroxy-cyclohexyl)-2-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-amide
CID 24826779
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-isocyanoimino-1,3-dimethyl-1,3-diazinan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386919
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386962
methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 58387013
2-[4-[2-[5-(3-hydroxy-2,2,3-trimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 59443576
carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 123994241
2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetic acid
CID 146884029
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-[2-(2-morpholin-4-ylethoxy)propan-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 147128564
ethyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(4,4-dimethylcyclohexen-1-yl)phenyl]-2-hydroxyacetate
CID 147227843

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 157243921) is 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CN(C)C1CCC(O)(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is AVNLTSCMZQUUJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O2/c1-27(2)11-7-19(8-12-27)24-16-21(28(34)13-9-23(10-14-28)32(3)4)6-5-20(24)15-25(33)26-30-18-22(17-29)31-26/h5-7,16,18,23,34H,8-15H2,1-4H3,(H,30,31).
What are the key properties of 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 460.62 g/mol, XLogP of 4.99, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4-(dimethylamino)-1-hydroxycyclohexyl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 157243921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).