About (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine
(E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (PubChem CID 87765415) has the molecular formula C27H30N4O2
and a molecular weight of 442.56 g/mol. Its IUPAC name is (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine.
Molecular Properties
| Compound Name | (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine |
|---|
| PubChem CID | 87765415 |
|---|
| Molecular Formula | C27H30N4O2 |
|---|
| Molecular Weight | 442.56 g/mol |
|---|
| Exact Mass | 442.24 |
|---|
| IUPAC Name | (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine |
|---|
| SMILES | C#CCOc1cc(CC)nc(-c2cccc(CCCO/N=C(\C)c3cccc(C)n3)n2)c1C |
|---|
| InChI | InChI=1S/C27H30N4O2/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/h1,8-9,11-12,14-15,18H,7,10,13,16-17H2,2-5H3/b31-21+ |
|---|
| InChIKey | RZANAEGUUZCGMM-NJZRLIGZSA-N |
|---|
| XLogP | 5.10 |
|---|
| TPSA | 69.49 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 442.56 |
| LogP ≤ 5 | 5.10 |
| 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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The IUPAC name of (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine (CID 87765415) is (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-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-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The canonical SMILES for (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is C#CCOc1cc(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-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
The InChIKey is RZANAEGUUZCGMM-NJZRLIGZSA-N. The full InChI is InChI=1S/C27H30N4O2/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/h1,8-9,11-12,14-15,18H,7,10,13,16-17H2,2-5H3/b31-21+.
What are the key properties of (E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine?
(E)-N-[3-[6-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine has a molecular weight of 442.56 g/mol, XLogP of 5.10, 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-(6-ethyl-3-methyl-4-prop-2-ynoxy-2-pyridinyl)-2-pyridinyl]propoxy]-1-(6-methyl-2-pyridinyl)ethanimine is sourced from PubChem (CID 87765415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).