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

C27H34N4O2 — CID 159071294

IUPAC2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCCN1CCC(O)(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C27H34N4O2/c1-4-31-13-11-27(33,12-14-31)21-6-5-20(15-24(32)25-29-18-22(17-28)30-25)23(16-21)19-7-9-26(2,3)10-8-19/h5-7,16,18,33H,4,8-15H2,1-3H3,(H,29,30)
InChIKeyJZRJRNPMICWZCM-UHFFFAOYSA-N
MW446.60 g/mol
LogP4.60
Rot. Bonds6

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

2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 159071294) has the molecular formula C27H34N4O2 and a molecular weight of 446.60 g/mol. Its IUPAC name is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

Compound Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
PubChem CID159071294
Molecular FormulaC27H34N4O2
Molecular Weight446.60 g/mol
Exact Mass446.27
IUPAC Name2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
SMILESCCN1CCC(O)(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1
InChIInChI=1S/C27H34N4O2/c1-4-31-13-11-27(33,12-14-31)21-6-5-20(15-24(32)25-29-18-22(17-28)30-25)23(16-21)19-7-9-26(2,3)10-8-19/h5-7,16,18,33H,4,8-15H2,1-3H3,(H,29,30)
InChIKeyJZRJRNPMICWZCM-UHFFFAOYSA-N
XLogP4.60
TPSA93.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The IUPAC name of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 159071294) is 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.
What is the SMILES notation for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The canonical SMILES for 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CCN1CCC(O)(c2ccc(CC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CC1.
What is the InChIKey of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
The InChIKey is JZRJRNPMICWZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-4-31-13-11-27(33,12-14-31)21-6-5-20(15-24(32)25-29-18-22(17-28)30-25)23(16-21)19-7-9-26(2,3)10-8-19/h5-7,16,18,33H,4,8-15H2,1-3H3,(H,29,30).
What are the key properties of 2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?
2-[2-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 446.60 g/mol, XLogP of 4.60, 6 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-(1-ethyl-4-hydroxypiperidin-4-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 159071294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).