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

C25H31N3O3 — CID 58993736

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H31N3O3/c1-16-15-26-22(27-16)23(30)28-21-5-4-18(25(31)12-8-19(29)9-13-25)14-20(21)17-6-10-24(2,3)11-7-17/h4-6,14-15,31H,7-13H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyJNKRWFIWIKMAGA-UHFFFAOYSA-N
MW421.54 g/mol
LogP4.89
Rot. Bonds4

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58993736) has the molecular formula C25H31N3O3 and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58993736
Molecular FormulaC25H31N3O3
Molecular Weight421.54 g/mol
Exact Mass421.24
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3(O)CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H31N3O3/c1-16-15-26-22(27-16)23(30)28-21-5-4-18(25(31)12-8-19(29)9-13-25)14-20(21)17-6-10-24(2,3)11-7-17/h4-6,14-15,31H,7-13H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyJNKRWFIWIKMAGA-UHFFFAOYSA-N
XLogP4.89
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58993736) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3(O)CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is JNKRWFIWIKMAGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O3/c1-16-15-26-22(27-16)23(30)28-21-5-4-18(25(31)12-8-19(29)9-13-25)14-20(21)17-6-10-24(2,3)11-7-17/h4-6,14-15,31H,7-13H2,1-3H3,(H,26,27)(H,28,30).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 421.54 g/mol, XLogP of 4.89, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(1-hydroxy-4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).