2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C25H27N3O3 — CID 148747146

IUPAC2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC(=O)C1(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CCOCC1
InChIInChI=1S/C25H27N3O3/c1-17(29)25(9-11-31-12-10-25)20-8-7-19(22(14-20)18-5-3-2-4-6-18)13-23(30)24-27-16-21(15-26)28-24/h5,7-8,14,16H,2-4,6,9-13H2,1H3,(H,27,28)
InChIKeyODZDSQHWKAPKBV-UHFFFAOYSA-N
MW417.51 g/mol
LogP4.30
Rot. Bonds6

About 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 148747146) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID148747146
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Name2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC(=O)C1(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CCOCC1
InChIInChI=1S/C25H27N3O3/c1-17(29)25(9-11-31-12-10-25)20-8-7-19(22(14-20)18-5-3-2-4-6-18)13-23(30)24-27-16-21(15-26)28-24/h5,7-8,14,16H,2-4,6,9-13H2,1H3,(H,27,28)
InChIKeyODZDSQHWKAPKBV-UHFFFAOYSA-N
XLogP4.30
TPSA95.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

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Related Compounds

4-[4-[(4-Cyano-1H-imidazole-2-carbonyl)-amino]-3-(4,4-dimethyl-cyclohex-1-enyl)-phenyl]-tetrahydro-pyran-4-carboxylic acid methyl ester
CID 24874643
N-[4-(4-carbamoyloxan-4-yl)-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-5-cyano-1H-imidazole-2-carboxamide
CID 24874730
4-Cyano-1H-imidazole-2-carboxylic acid [4-(4-carbamoyl-tetrahydro-pyran-4-yl)-2-cyclohex-1-enyl-phenyl]-amide
CID 24874687
5-cyano-N-[2-(cyclohexen-1-yl)-4-[4-(dimethylcarbamoyl)oxan-4-yl]phenyl]-1H-imidazole-2-carboxamide
CID 24874734
5-cyano-N-[4-[4-(dimethylcarbamoyl)oxan-4-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]-1H-imidazole-2-carboxamide
CID 24874735
methyl 2-[4-[2-[5-(2,2-dimethylpropyl)-1H-imidazol-2-yl]ethyl]phenyl]-2-methylpropanoate
CID 155519753
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-[1-(2-aminoacetyl)piperidin-4-yl]-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159694812
2-[2-[2-(cyclohexen-1-yl)-4-[3-(2-methoxyethylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 159837181
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(2-pyrrolidin-1-ylpropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160197524
2-[2-[4-(1-acetylpiperidin-4-yl)-2-(1,2,3,6-tetrahydropyridin-5-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160292372
2-[2-[2-(cyclohexen-1-yl)-4-(2-morpholin-4-ylethyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160635411

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 148747146) is 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC(=O)C1(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCCCC3)c2)CCOCC1.
What is the InChIKey of 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is ODZDSQHWKAPKBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-17(29)25(9-11-31-12-10-25)20-8-7-19(22(14-20)18-5-3-2-4-6-18)13-23(30)24-27-16-21(15-26)28-24/h5,7-8,14,16H,2-4,6,9-13H2,1H3,(H,27,28).
What are the key properties of 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 417.51 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-(4-acetyloxan-4-yl)-2-(cyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 148747146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).