2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

C21H23N3O3 — CID 58386962

IUPAC2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C(CO)CO)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H23N3O3/c22-10-18-11-23-21(24-18)20(27)9-16-7-6-15(17(12-25)13-26)8-19(16)14-4-2-1-3-5-14/h4,6-8,11,17,25-26H,1-3,5,9,12-13H2,(H,23,24)
InChIKeyWOTGTPZJLRNSGR-UHFFFAOYSA-N
MW365.43 g/mol
LogP2.73
Rot. Bonds7

About 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile

2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 58386962) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID58386962
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESN#Cc1cnc(C(=O)Cc2ccc(C(CO)CO)cc2C2=CCCCC2)[nH]1
InChIInChI=1S/C21H23N3O3/c22-10-18-11-23-21(24-18)20(27)9-16-7-6-15(17(12-25)13-26)8-19(16)14-4-2-1-3-5-14/h4,6-8,11,17,25-26H,1-3,5,9,12-13H2,(H,23,24)
InChIKeyWOTGTPZJLRNSGR-UHFFFAOYSA-N
XLogP2.73
TPSA110.00 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-Cyano-1H-imidazole-2-carboxylic acid [2-cyclohex-1-enyl-4-(2-hydroxy-1-hydroxymethyl-ethyl)-phenyl]-amide
CID 24874801
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-(cyclohexen-1-yl)-4-[1-[2-[2-hydroxyethyl(methyl)amino]acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 160637109
2-[2-[2-(cyclohexen-1-yl)-4-pentan-3-ylphenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetic acid
CID 160859711
2-[2-[2-(cyclohexen-1-yl)-4-[1-[2-(2-hydroxyethylamino)acetyl]piperidin-4-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 161538926
2-[2-[2-(cyclohexen-1-yl)-4-[3-(methylamino)prop-1-en-2-yl]phenyl]acetyl]-1H-imidazole-5-carbonitrile;2,2,2-trifluoroacetaldehyde
CID 161833891
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-(Cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1-(2-trimethylsilylethoxymethyl)imidazole-4-carbonitrile
CID 58386915
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
[3-Acetyloxy-2-[4-[2-[4-cyano-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-2-oxoethyl]-3-(cyclohexen-1-yl)phenyl]propyl] acetate
CID 58386920

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 58386962) is 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is N#Cc1cnc(C(=O)Cc2ccc(C(CO)CO)cc2C2=CCCCC2)[nH]1.
What is the InChIKey of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is WOTGTPZJLRNSGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O3/c22-10-18-11-23-21(24-18)20(27)9-16-7-6-15(17(12-25)13-26)8-19(16)14-4-2-1-3-5-14/h4,6-8,11,17,25-26H,1-3,5,9,12-13H2,(H,23,24).
What are the key properties of 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 365.43 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(cyclohexen-1-yl)-4-(1,3-dihydroxypropan-2-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 58386962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).