About (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
(E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (PubChem CID 87765411) has the molecular formula C27H34N4O2
and a molecular weight of 446.60 g/mol. Its IUPAC name is (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
Molecular Properties
| Compound Name | (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine |
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| PubChem CID | 87765411 |
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| Molecular Formula | C27H34N4O2 |
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| Molecular Weight | 446.60 g/mol |
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| Exact Mass | 446.27 |
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| IUPAC Name | (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine |
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| SMILES | CCCOc1cc(CC)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1C |
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| InChI | InChI=1S/C27H34N4O2/c1-6-16-32-26-18-22(7-2)30-27(20(26)4)25-15-9-12-23(29-25)13-10-17-33-31-21(5)24-14-8-11-19(3)28-24/h8-9,11-12,14-15,18H,6-7,10,13,16-17H2,1-5H3/b31-21+ |
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| InChIKey | RXJJRVUGUVAOHA-NJZRLIGZSA-N |
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| XLogP | 5.88 |
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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 | 11 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 446.60 |
| LogP ≤ 5 | 5.88 |
| 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-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The IUPAC name of (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (CID 87765411) is (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
What is the SMILES notation for (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The canonical SMILES for (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is CCCOc1cc(CC)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1C.
What is the InChIKey of (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The InChIKey is RXJJRVUGUVAOHA-NJZRLIGZSA-N. The full InChI is InChI=1S/C27H34N4O2/c1-6-16-32-26-18-22(7-2)30-27(20(26)4)25-15-9-12-23(29-25)13-10-17-33-31-21(5)24-14-8-11-19(3)28-24/h8-9,11-12,14-15,18H,6-7,10,13,16-17H2,1-5H3/b31-21+.
What are the key properties of (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
(E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine has a molecular weight of 446.60 g/mol, XLogP of 5.88, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-[6-(6-ethyl-3-methyl-4-propoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is sourced from PubChem (CID 87765411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).