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

C26H31N3O2 — CID 149470711

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C3(O)CCCCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H31N3O2/c1-25(2)12-8-18(9-13-25)22-15-20(26(31)10-4-3-5-11-26)7-6-19(22)14-23(30)24-28-17-21(16-27)29-24/h6-8,15,17,31H,3-5,9-14H2,1-2H3,(H,28,29)
InChIKeyZBHNDAPIAFWPPT-UHFFFAOYSA-N
MW417.55 g/mol
LogP5.45
Rot. Bonds5

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

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 149470711) has the molecular formula C26H31N3O2 and a molecular weight of 417.55 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID149470711
Molecular FormulaC26H31N3O2
Molecular Weight417.55 g/mol
Exact Mass417.24
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCC1(C)CC=C(c2cc(C3(O)CCCCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C26H31N3O2/c1-25(2)12-8-18(9-13-25)22-15-20(26(31)10-4-3-5-11-26)7-6-19(22)14-23(30)24-28-17-21(16-27)29-24/h6-8,15,17,31H,3-5,9-14H2,1-2H3,(H,28,29)
InChIKeyZBHNDAPIAFWPPT-UHFFFAOYSA-N
XLogP5.45
TPSA89.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.55
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-[4-[2-[5-(2,2-dimethylbutyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46845425
4''-(2-(5-neopentyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 25025858
4''-(2-(5-benzyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881416
4''-(2-(5-phenethyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881417
2-[4-[2-[5-[(2-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881419
2-[4-[2-[5-[(3-cyanophenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881470
2-[4-[2-[5-[(2-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881471
2-[4-[2-[5-[(3-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881472
2-[4-[2-[5-[(4-methylphenyl)methyl]-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881507
2-[4-[2-[5-(cyclohexylmethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881601
2-[4-[2-[5-(2-cyclohexylethyl)-1H-imidazol-2-yl]ethyl]phenyl]benzoic acid
CID 46881603
4''-(2-(5-cyclohexyl-1H-imidazol-2-yl)ethyl)biphenyl-2-carboxylic acid
CID 46881604

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 149470711) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CC1(C)CC=C(c2cc(C3(O)CCCCC3)ccc2CC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is ZBHNDAPIAFWPPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O2/c1-25(2)12-8-18(9-13-25)22-15-20(26(31)10-4-3-5-11-26)7-6-19(22)14-23(30)24-28-17-21(16-27)29-24/h6-8,15,17,31H,3-5,9-14H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 417.55 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxycyclohexyl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 149470711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).