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

C25H29N3O3 — CID 159778946

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C3(O)CCOCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H29N3O3/c1-24(2)7-5-17(6-8-24)21-14-19(25(30)9-11-31-12-10-25)4-3-18(21)13-22(29)23-27-16-20(15-26)28-23/h3-5,14,16,30H,6-13H2,1-2H3,(H,27,28)
InChIKeyNHCNDXNJGOLQOK-UHFFFAOYSA-N
MW419.53 g/mol
LogP4.30
Rot. Bonds5

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

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 159778946) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID159778946
Molecular FormulaC25H29N3O3
Molecular Weight419.53 g/mol
Exact Mass419.22
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C3(O)CCOCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C25H29N3O3/c1-24(2)7-5-17(6-8-24)21-14-19(25(30)9-11-31-12-10-25)4-3-18(21)13-22(29)23-27-16-20(15-26)28-23/h3-5,14,16,30H,6-13H2,1-2H3,(H,27,28)
InChIKeyNHCNDXNJGOLQOK-UHFFFAOYSA-N
XLogP4.30
TPSA99.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.53
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-Cyano-1H-imidazole-2-carboxylic acid [2-(4,4-dimethyl-cyclohex-1-enyl)-4-(4-hydroxy-tetrahydro-pyran-4-yl)-phenyl]-amide
CID 59128573
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
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
5-[3-(cyclohexen-1-yl)-4-[2-(5-methyl-1H-imidazol-2-yl)-2-oxoethyl]phenyl]-1,3-dioxan-2-one
CID 58386976
2-[2-[2-(cyclohexen-1-yl)-4-(2-oxo-1,3-dioxan-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
CID 58386993
methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 58387013
5-cyano-N-[2-(4,4-dimethylcyclohexyl)-4-(4-hydroxyoxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
CID 118650296
[2-methyl-3-[1-[2-(3-phenylpropanoyl)-1H-imidazol-5-yl]ethyl]phenyl]methyl 3-phenylpropanoate
CID 123501806
carbon dioxide;methyl 2-[4-[2-(5-cyano-1H-imidazol-2-yl)-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propanoate
CID 123994241
3-[4-[(1R,5S)-1,5-bis(hydroxymethyl)-8-oxabicyclo[3.2.1]octan-3-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1-(5-methyl-1H-imidazol-2-yl)propan-1-one
CID 130348922

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 159778946) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C3(O)CCOCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is NHCNDXNJGOLQOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-24(2)7-5-17(6-8-24)21-14-19(25(30)9-11-31-12-10-25)4-3-18(21)13-22(29)23-27-16-20(15-26)28-23/h3-5,14,16,30H,6-13H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 419.53 g/mol, XLogP of 4.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxyoxan-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 159778946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).