About 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide
2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide (PubChem CID 58842799) has the molecular formula C28H29ClN6O2
and a molecular weight of 517.03 g/mol. Its IUPAC name is 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide |
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| PubChem CID | 58842799 |
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| Molecular Formula | C28H29ClN6O2 |
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| Molecular Weight | 517.03 g/mol |
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| Exact Mass | 516.20 |
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| IUPAC Name | 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide |
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| SMILES | C/N=C(\NC#N)NC1CCC(CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)(c2ccccc2)CC1 |
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| InChI | InChI=1S/C28H29ClN6O2/c1-31-27(34-19-30)35-22-13-15-28(16-14-22,20-6-3-2-4-7-20)18-33-25(36)24-8-5-17-32-26(24)37-23-11-9-21(29)10-12-23/h2-12,17,22H,13-16,18H2,1H3,(H,33,36)(H2,31,34,35) |
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| InChIKey | DUZAFDMXLSQEIC-UHFFFAOYSA-N |
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| XLogP | 4.78 |
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| TPSA | 111.43 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 517.03 |
| LogP ≤ 5 | 4.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide?
The IUPAC name of 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide (CID 58842799) is 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide.
What is the SMILES notation for 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide?
The canonical SMILES for 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide is C/N=C(\NC#N)NC1CCC(CNC(=O)c2cccnc2Oc2ccc(Cl)cc2)(c2ccccc2)CC1.
What is the InChIKey of 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide?
The InChIKey is DUZAFDMXLSQEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O2/c1-31-27(34-19-30)35-22-13-15-28(16-14-22,20-6-3-2-4-7-20)18-33-25(36)24-8-5-17-32-26(24)37-23-11-9-21(29)10-12-23/h2-12,17,22H,13-16,18H2,1H3,(H,33,36)(H2,31,34,35).
What are the key properties of 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide?
2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide has a molecular weight of 517.03 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenoxy)-N-[[4-[(N-cyano-N'-methylcarbamimidoyl)amino]-1-phenylcyclohexyl]methyl]pyridine-3-carboxamide is sourced from PubChem (CID 58842799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).