About (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
(E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (PubChem CID 87765412) has the molecular formula C26H32N4O2
and a molecular weight of 432.57 g/mol. Its IUPAC name is (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
Molecular Properties
| Compound Name | (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine |
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| PubChem CID | 87765412 |
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| Molecular Formula | C26H32N4O2 |
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| Molecular Weight | 432.57 g/mol |
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| Exact Mass | 432.25 |
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| IUPAC Name | (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine |
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| SMILES | CCOc1cc(CC)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1C |
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| InChI | InChI=1S/C26H32N4O2/c1-6-21-17-25(31-7-2)19(4)26(29-21)24-15-9-12-22(28-24)13-10-16-32-30-20(5)23-14-8-11-18(3)27-23/h8-9,11-12,14-15,17H,6-7,10,13,16H2,1-5H3/b30-20+ |
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| InChIKey | APJOIHNPKSMIEN-TWKHWXDSSA-N |
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| XLogP | 5.49 |
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| TPSA | 69.49 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 32 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 432.57 |
| LogP ≤ 5 | 5.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The IUPAC name of (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (CID 87765412) is (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
What is the SMILES notation for (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The canonical SMILES for (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is CCOc1cc(CC)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1C.
What is the InChIKey of (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The InChIKey is APJOIHNPKSMIEN-TWKHWXDSSA-N. The full InChI is InChI=1S/C26H32N4O2/c1-6-21-17-25(31-7-2)19(4)26(29-21)24-15-9-12-22(28-24)13-10-16-32-30-20(5)23-14-8-11-18(3)27-23/h8-9,11-12,14-15,17H,6-7,10,13,16H2,1-5H3/b30-20+.
What are the key properties of (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
(E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine has a molecular weight of 432.57 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-(4-ethoxy-6-ethyl-3-methyl-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is sourced from PubChem (CID 87765412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).