5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide

C28H36N4O3 — CID 58994961

About 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994961) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
• PubChem CID: 58994961
• Molecular Formula: C28H36N4O3
• Molecular Weight: 476.62 g/mol
• Exact Mass: 476.28
• IUPAC Name: 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide
• SMILES: CC1(C)CC=C(c2cc(C3(O)CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
• InChI: InChI=1S/C28H36N4O3/c1-25(2)11-9-18(10-12-25)21-13-19(28(34)16-26(3,4)35-27(5,6)17-28)7-8-22(21)32-24(33)23-30-15-20(14-29)31-23/h7-9,13,15,34H,10-12,16-17H2,1-6H3,(H,30,31)(H,32,33)
• InChIKey: AROFBRBNCPFQEB-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 111.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.62
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?

The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide (CID 58994961) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide.

What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?

The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C3(O)CC(C)(C)OC(C)(C)C3)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.

What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?

The InChIKey is AROFBRBNCPFQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-25(2)11-9-18(10-12-25)21-13-19(28(34)16-26(3,4)35-27(5,6)17-28)7-8-22(21)32-24(33)23-30-15-20(14-29)31-23/h7-9,13,15,34H,10-12,16-17H2,1-6H3,(H,30,31)(H,32,33).

What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide?

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 5.68, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-hydroxy-2,2,6,6-tetramethyloxan-4-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).