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

C27H36N4O2 — CID 159787147

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

2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (PubChem CID 159787147) has the molecular formula C27H36N4O2 and a molecular weight of 448.61 g/mol. Its IUPAC name is 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
• PubChem CID: 159787147
• Molecular Formula: C27H36N4O2
• Molecular Weight: 448.61 g/mol
• Exact Mass: 448.28
• IUPAC Name: 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile
• SMILES: CN(C)CCOC(C)(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
• InChI: InChI=1S/C27H36N4O2/c1-26(2)11-9-19(10-12-26)23-16-21(27(3,4)33-14-13-31(5)6)8-7-20(23)15-24(32)25-29-18-22(17-28)30-25/h7-9,16,18H,10-15H2,1-6H3,(H,29,30)
• InChIKey: NICBSROOUUTIIK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 82.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.61
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?

The IUPAC name of 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile (CID 159787147) is 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile.

What is the SMILES notation for 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?

The canonical SMILES for 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is CN(C)CCOC(C)(C)c1ccc(CC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.

What is the InChIKey of 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?

The InChIKey is NICBSROOUUTIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O2/c1-26(2)11-9-19(10-12-26)23-16-21(27(3,4)33-14-13-31(5)6)8-7-20(23)15-24(32)25-29-18-22(17-28)30-25/h7-9,16,18H,10-15H2,1-6H3,(H,29,30).

What are the key properties of 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile?

2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile has a molecular weight of 448.61 g/mol, XLogP of 5.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[4-[2-[2-(dimethylamino)ethoxy]propan-2-yl]-2-(4,4-dimethylcyclohexen-1-yl)phenyl]acetyl]-1H-imidazole-5-carbonitrile is sourced from PubChem (CID 159787147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).