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

C28H36N4O3 — CID 58994996

IUPACN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(NCCOC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H36N4O3/c1-5-22-19-29-25(31-22)26(33)32-24-7-6-21(18-23(24)20-8-10-27(2,3)11-9-20)28(30-14-17-34-4)12-15-35-16-13-28/h1,6-8,18-19,30H,9-17H2,2-4H3,(H,29,31)(H,32,33)
InChIKeySCIQMYXPIFDMCP-UHFFFAOYSA-N
MW476.62 g/mol
LogP4.48
Rot. Bonds8

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

N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994996) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.

Molecular Properties

Compound NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
PubChem CID58994996
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC NameN-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
SMILESC#Cc1cnc(C(=O)Nc2ccc(C3(NCCOC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1
InChIInChI=1S/C28H36N4O3/c1-5-22-19-29-25(31-22)26(33)32-24-7-6-21(18-23(24)20-8-10-27(2,3)11-9-20)28(30-14-17-34-4)12-15-35-16-13-28/h1,6-8,18-19,30H,9-17H2,2-4H3,(H,29,31)(H,32,33)
InChIKeySCIQMYXPIFDMCP-UHFFFAOYSA-N
XLogP4.48
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994996) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(NCCOC)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is SCIQMYXPIFDMCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O3/c1-5-22-19-29-25(31-22)26(33)32-24-7-6-21(18-23(24)20-8-10-27(2,3)11-9-20)28(30-14-17-34-4)12-15-35-16-13-28/h1,6-8,18-19,30H,9-17H2,2-4H3,(H,29,31)(H,32,33).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 476.62 g/mol, XLogP of 4.48, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-[4-(2-methoxyethylamino)oxan-4-yl]phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).