About (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine
(E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine (PubChem CID 6482197) has the molecular formula C22H22ClN3O3
and a molecular weight of 411.89 g/mol. Its IUPAC name is (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine.
Molecular Properties
| Compound Name | (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine |
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| PubChem CID | 6482197 |
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| Molecular Formula | C22H22ClN3O3 |
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| Molecular Weight | 411.89 g/mol |
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| Exact Mass | 411.13 |
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| IUPAC Name | (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine |
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| SMILES | CC1(c2ccc(Cl)cc2)OCC(CO/N=C(/Cn2ccnc2)c2ccccc2)O1 |
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| InChI | InChI=1S/C22H22ClN3O3/c1-22(18-7-9-19(23)10-8-18)27-14-20(29-22)15-28-25-21(13-26-12-11-24-16-26)17-5-3-2-4-6-17/h2-12,16,20H,13-15H2,1H3/b25-21- |
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| InChIKey | RQRSWOPEWWYDFP-DAFNUICNSA-N |
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| XLogP | 4.25 |
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| TPSA | 57.87 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 29 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 411.89 |
| LogP ≤ 5 | 4.25 |
| 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'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine?
The IUPAC name of (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine (CID 6482197) is (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine.
What is the SMILES notation for (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine?
The canonical SMILES for (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine is CC1(c2ccc(Cl)cc2)OCC(CO/N=C(/Cn2ccnc2)c2ccccc2)O1.
What is the InChIKey of (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine?
The InChIKey is RQRSWOPEWWYDFP-DAFNUICNSA-N. The full InChI is InChI=1S/C22H22ClN3O3/c1-22(18-7-9-19(23)10-8-18)27-14-20(29-22)15-28-25-21(13-26-12-11-24-16-26)17-5-3-2-4-6-17/h2-12,16,20H,13-15H2,1H3/b25-21-.
What are the key properties of (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine?
(E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine has a molecular weight of 411.89 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-(4-chlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methoxy]-2-imidazol-1-yl-1-phenylethanimine is sourced from PubChem (CID 6482197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).