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

C26H35N5O2 — CID 58994517

IUPAC5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCOCCNCC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35N5O2/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-33-5)6-7-22(21)31-24(32)23-29-16-20(15-27)30-23/h6-8,14,16,28H,9-13,17H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyFOWKLHQOYBAAQY-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.64
Rot. Bonds9

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

5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide (PubChem CID 58994517) has the molecular formula C26H35N5O2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide.

Molecular Properties

Compound Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
PubChem CID58994517
Molecular FormulaC26H35N5O2
Molecular Weight449.60 g/mol
Exact Mass449.28
IUPAC Name5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide
SMILESCOCCNCC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1
InChIInChI=1S/C26H35N5O2/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-33-5)6-7-22(21)31-24(32)23-29-16-20(15-27)30-23/h6-8,14,16,28H,9-13,17H2,1-5H3,(H,29,30)(H,31,32)
InChIKeyFOWKLHQOYBAAQY-UHFFFAOYSA-N
XLogP4.64
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.64
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)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The IUPAC name of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide (CID 58994517) is 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-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-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The canonical SMILES for 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide is COCCNCC(C)(C)c1ccc(NC(=O)c2ncc(C#N)[nH]2)c(C2=CCC(C)(C)CC2)c1.
What is the InChIKey of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
The InChIKey is FOWKLHQOYBAAQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N5O2/c1-25(2)10-8-18(9-11-25)21-14-19(26(3,4)17-28-12-13-33-5)6-7-22(21)31-24(32)23-29-16-20(15-27)30-23/h6-8,14,16,28H,9-13,17H2,1-5H3,(H,29,30)(H,31,32).
What are the key properties of 5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide?
5-cyano-N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide has a molecular weight of 449.60 g/mol, XLogP of 4.64, 9 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)-2-methylpropan-2-yl]phenyl]-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).