About (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one (PubChem CID 46228688) has the molecular formula C31H36N2O2
and a molecular weight of 468.64 g/mol. Its IUPAC name is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one.
Molecular Properties
| Compound Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one |
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| PubChem CID | 46228688 |
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| Molecular Formula | C31H36N2O2 |
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| Molecular Weight | 468.64 g/mol |
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| Exact Mass | 468.28 |
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| IUPAC Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one |
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| SMILES | CCN(CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O |
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| InChI | InChI=1S/C31H36N2O2/c1-4-33(5-2)17-18-35-29-15-16-30-27(21-29)20-28(31(30)34)19-24-11-13-26(14-12-24)23-32(3)22-25-9-7-6-8-10-25/h6-16,19,21H,4-5,17-18,20,22-23H2,1-3H3/b28-19+ |
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| InChIKey | KOYSVHXYWHCRDJ-TURZUDJPSA-N |
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| XLogP | 5.86 |
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| TPSA | 32.78 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 468.64 |
| LogP ≤ 5 | 5.86 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one (CID 46228688) is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one is CCN(CC)CCOc1ccc2c(c1)C/C(=C\c1ccc(CN(C)Cc3ccccc3)cc1)C2=O.
What is the InChIKey of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one?
The InChIKey is KOYSVHXYWHCRDJ-TURZUDJPSA-N. The full InChI is InChI=1S/C31H36N2O2/c1-4-33(5-2)17-18-35-29-15-16-30-27(21-29)20-28(31(30)34)19-24-11-13-26(14-12-24)23-32(3)22-25-9-7-6-8-10-25/h6-16,19,21H,4-5,17-18,20,22-23H2,1-3H3/b28-19+.
What are the key properties of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one?
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one has a molecular weight of 468.64 g/mol, XLogP of 5.86, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-5-[2-(diethylamino)ethoxy]-3H-inden-1-one is sourced from PubChem (CID 46228688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).