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

C28H40N4O2 — CID 58993713

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCOCCNC1(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1
InChIInChI=1S/C28H40N4O2/c1-20-19-29-25(31-20)26(33)32-24-9-8-22(18-23(24)21-10-14-27(2,3)15-11-21)28(30-16-17-34-4)12-6-5-7-13-28/h8-10,18-19,30H,5-7,11-17H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyYANYKJPDECTUOH-UHFFFAOYSA-N
MW464.65 g/mol
LogP5.96
Rot. Bonds8

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (PubChem CID 58993713) has the molecular formula C28H40N4O2 and a molecular weight of 464.65 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
PubChem CID58993713
Molecular FormulaC28H40N4O2
Molecular Weight464.65 g/mol
Exact Mass464.32
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide
SMILESCOCCNC1(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1
InChIInChI=1S/C28H40N4O2/c1-20-19-29-25(31-20)26(33)32-24-9-8-22(18-23(24)21-10-14-27(2,3)15-11-21)28(30-16-17-34-4)12-6-5-7-13-28/h8-10,18-19,30H,5-7,11-17H2,1-4H3,(H,29,31)(H,32,33)
InChIKeyYANYKJPDECTUOH-UHFFFAOYSA-N
XLogP5.96
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.65
LogP ≤ 55.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide (CID 58993713) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is COCCNC1(c2ccc(NC(=O)c3ncc(C)[nH]3)c(C3=CCC(C)(C)CC3)c2)CCCCC1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
The InChIKey is YANYKJPDECTUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N4O2/c1-20-19-29-25(31-20)26(33)32-24-9-8-22(18-23(24)21-10-14-27(2,3)15-11-21)28(30-16-17-34-4)12-6-5-7-13-28/h8-10,18-19,30H,5-7,11-17H2,1-4H3,(H,29,31)(H,32,33).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[1-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide has a molecular weight of 464.65 g/mol, XLogP of 5.96, 8 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-(2-methoxyethylamino)cyclohexyl]phenyl]-5-methyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58993713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).