About (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine (PubChem CID 87451700) has the molecular formula C27H30F2N4O2
and a molecular weight of 480.56 g/mol. Its IUPAC name is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine.
Molecular Properties
| Compound Name | (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine |
|---|
| PubChem CID | 87451700 |
|---|
| Molecular Formula | C27H30F2N4O2 |
|---|
| Molecular Weight | 480.56 g/mol |
|---|
| Exact Mass | 480.23 |
|---|
| IUPAC Name | (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine |
|---|
| SMILES | CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(OCC)nc3)CC2)cn1 |
|---|
| InChI | InChI=1S/C27H30F2N4O2/c1-3-34-26-10-7-22(17-31-26)20-11-13-33(14-12-20)18-19-5-9-25(30-16-19)27(32-35-4-2)21-6-8-23(28)24(29)15-21/h5-10,15-17,20H,3-4,11-14,18H2,1-2H3/b32-27+ |
|---|
| InChIKey | FPYFRHAQHCADEV-QVAGMWBUSA-N |
|---|
| XLogP | 5.32 |
|---|
| TPSA | 59.84 Ų |
|---|
| H-Bond Donors | |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 480.56 |
| LogP ≤ 5 | 5.32 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine 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)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The IUPAC name of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine (CID 87451700) is (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine.
What is the SMILES notation for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The canonical SMILES for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine is CCO/N=C(\c1ccc(F)c(F)c1)c1ccc(CN2CCC(c3ccc(OCC)nc3)CC2)cn1.
What is the InChIKey of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
The InChIKey is FPYFRHAQHCADEV-QVAGMWBUSA-N. The full InChI is InChI=1S/C27H30F2N4O2/c1-3-34-26-10-7-22(17-31-26)20-11-13-33(14-12-20)18-19-5-9-25(30-16-19)27(32-35-4-2)21-6-8-23(28)24(29)15-21/h5-10,15-17,20H,3-4,11-14,18H2,1-2H3/b32-27+.
What are the key properties of (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine?
(E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine has a molecular weight of 480.56 g/mol, XLogP of 5.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3,4-difluorophenyl)-N-ethoxy-1-[5-[[4-(6-ethoxy-3-pyridinyl)piperidin-1-yl]methyl]-2-pyridinyl]methanimine is sourced from PubChem (CID 87451700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).