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

C23H28N4O2 — CID 58994545

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C23H28N4O2/c1-22(2)9-7-15(8-10-22)18-11-16(23(3,4)14-28)5-6-19(18)27-21(29)20-25-13-17(12-24)26-20/h5-7,11,13,28H,8-10,14H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyYGDBILPOXJTBJQ-UHFFFAOYSA-N
MW392.50 g/mol
LogP4.40
Rot. Bonds5

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994545) has the molecular formula C23H28N4O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994545
Molecular FormulaC23H28N4O2
Molecular Weight392.50 g/mol
Exact Mass392.22
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide
SMILESCC1(C)CC=C(c2cc(C(C)(C)CO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1
InChIInChI=1S/C23H28N4O2/c1-22(2)9-7-15(8-10-22)18-11-16(23(3,4)14-28)5-6-19(18)27-21(29)20-25-13-17(12-24)26-20/h5-7,11,13,28H,8-10,14H2,1-4H3,(H,25,26)(H,27,29)
InChIKeyYGDBILPOXJTBJQ-UHFFFAOYSA-N
XLogP4.40
TPSA101.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide (CID 58994545) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide is CC1(C)CC=C(c2cc(C(C)(C)CO)ccc2NC(=O)c2ncc(C#N)[nH]2)CC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is YGDBILPOXJTBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2/c1-22(2)9-7-15(8-10-22)18-11-16(23(3,4)14-28)5-6-19(18)27-21(29)20-25-13-17(12-24)26-20/h5-7,11,13,28H,8-10,14H2,1-4H3,(H,25,26)(H,27,29).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 392.50 g/mol, XLogP of 4.40, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-2-methylpropan-2-yl)phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).