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

C25H31N3O2 — CID 58993725

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H31N3O2/c1-16-15-26-23(27-16)24(30)28-22-9-6-19(17-4-7-20(29)8-5-17)14-21(22)18-10-12-25(2,3)13-11-18/h6,9-10,14-15,17H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyKJPLSWJGJAYYHE-UHFFFAOYSA-N
MW405.54 g/mol
LogP5.79
Rot. Bonds4

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58993725) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58993725
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCc1cnc(C(=O)Nc2ccc(C3CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C25H31N3O2/c1-16-15-26-23(27-16)24(30)28-22-9-6-19(17-4-7-20(29)8-5-17)14-21(22)18-10-12-25(2,3)13-11-18/h6,9-10,14-15,17H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,28,30)
InChIKeyKJPLSWJGJAYYHE-UHFFFAOYSA-N
XLogP5.79
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.54
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58993725) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is Cc1cnc(C(=O)Nc2ccc(C3CCC(=O)CC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is KJPLSWJGJAYYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16-15-26-23(27-16)24(30)28-22-9-6-19(17-4-7-20(29)8-5-17)14-21(22)18-10-12-25(2,3)13-11-18/h6,9-10,14-15,17H,4-5,7-8,11-13H2,1-3H3,(H,26,27)(H,28,30).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 405.54 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-oxocyclohexyl)phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).