About N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (PubChem CID 58994953) has the molecular formula C29H36N4O3
and a molecular weight of 488.63 g/mol. Its IUPAC name is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
Molecular Properties
| Compound Name | N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide |
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| PubChem CID | 58994953 |
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| Molecular Formula | C29H36N4O3 |
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| Molecular Weight | 488.63 g/mol |
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| Exact Mass | 488.28 |
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| IUPAC Name | N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide |
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| SMILES | C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1 |
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| InChI | InChI=1S/C29H36N4O3/c1-4-23-20-30-26(31-23)27(34)32-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-15-35-16-12-29)33-13-17-36-18-14-33/h1,5-7,19-20H,8-18H2,2-3H3,(H,30,31)(H,32,34) |
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| InChIKey | DQCNYFBPYUVDPU-UHFFFAOYSA-N |
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| XLogP | 4.57 |
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| TPSA | 79.48 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 488.63 |
| LogP ≤ 5 | 4.57 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'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-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The IUPAC name of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide (CID 58994953) is N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide.
What is the SMILES notation for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The canonical SMILES for N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is C#Cc1cnc(C(=O)Nc2ccc(C3(N4CCOCC4)CCOCC3)cc2C2=CCC(C)(C)CC2)[nH]1.
What is the InChIKey of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
The InChIKey is DQCNYFBPYUVDPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N4O3/c1-4-23-20-30-26(31-23)27(34)32-25-6-5-22(19-24(25)21-7-9-28(2,3)10-8-21)29(11-15-35-16-12-29)33-13-17-36-18-14-33/h1,5-7,19-20H,8-18H2,2-3H3,(H,30,31)(H,32,34).
What are the key properties of N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide?
N-[2-(4,4-dimethylcyclohexen-1-yl)-4-(4-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide has a molecular weight of 488.63 g/mol, XLogP of 4.57, 5 rotatable bonds, 2 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-morpholin-4-yloxan-4-yl)phenyl]-5-ethynyl-1H-imidazole-2-carboxamide is sourced from PubChem (CID 58994953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).