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

C28H37N5O2 — CID 24826538

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCOCCNC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1
InChIInChI=1S/C28H37N5O2/c1-27(2)13-9-20(10-14-27)23-17-21(28(31-15-16-35-3)11-5-4-6-12-28)7-8-24(23)33-26(34)25-30-19-22(18-29)32-25/h7-9,17,19,31H,4-6,10-16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyCPPJUTXVYRSDQU-UHFFFAOYSA-N
MW475.64 g/mol
LogP5.52
Rot. Bonds8

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 24826538) has the molecular formula C28H37N5O2 and a molecular weight of 475.64 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID24826538
Molecular FormulaC28H37N5O2
Molecular Weight475.64 g/mol
Exact Mass475.29
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide
SMILESCOCCNC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1
InChIInChI=1S/C28H37N5O2/c1-27(2)13-9-20(10-14-27)23-17-21(28(31-15-16-35-3)11-5-4-6-12-28)7-8-24(23)33-26(34)25-30-19-22(18-29)32-25/h7-9,17,19,31H,4-6,10-16H2,1-3H3,(H,30,32)(H,33,34)
InChIKeyCPPJUTXVYRSDQU-UHFFFAOYSA-N
XLogP5.52
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.64
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide (CID 24826538) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide.
What is the SMILES notation for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide is COCCNC1(c2ccc(NC(=O)c3ncc(C#N)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is CPPJUTXVYRSDQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N5O2/c1-27(2)13-9-20(10-14-27)23-17-21(28(31-15-16-35-3)11-5-4-6-12-28)7-8-24(23)33-26(34)25-30-19-22(18-29)32-25/h7-9,17,19,31H,4-6,10-16H2,1-3H3,(H,30,32)(H,33,34).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 475.64 g/mol, XLogP of 5.52, 8 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-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 24826538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).