About (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one (PubChem CID 46228809) has the molecular formula C36H46N2O2
and a molecular weight of 538.78 g/mol. Its IUPAC name is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one.
Molecular Properties
| Compound Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one |
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| PubChem CID | 46228809 |
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| Molecular Formula | C36H46N2O2 |
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| Molecular Weight | 538.78 g/mol |
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| Exact Mass | 538.36 |
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| IUPAC Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one |
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| SMILES | CCN(CC)CCCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 |
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| InChI | InChI=1S/C36H46N2O2/c1-4-38(5-2)22-12-7-6-8-13-23-40-34-21-20-32-25-33(36(39)35(32)26-34)24-29-16-18-31(19-17-29)28-37(3)27-30-14-10-9-11-15-30/h9-11,14-21,24,26H,4-8,12-13,22-23,25,27-28H2,1-3H3/b33-24+ |
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| InChIKey | JVWBHMCLFOYJGN-IWBSIUBASA-N |
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| XLogP | 7.81 |
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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 | 16 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 538.78 |
| LogP ≤ 5 | 7.81 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one (CID 46228809) is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one is CCN(CC)CCCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2.
What is the InChIKey of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one?
The InChIKey is JVWBHMCLFOYJGN-IWBSIUBASA-N. The full InChI is InChI=1S/C36H46N2O2/c1-4-38(5-2)22-12-7-6-8-13-23-40-34-21-20-32-25-33(36(39)35(32)26-34)24-29-16-18-31(19-17-29)28-37(3)27-30-14-10-9-11-15-30/h9-11,14-21,24,26H,4-8,12-13,22-23,25,27-28H2,1-3H3/b33-24+.
What are the key properties of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one?
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one has a molecular weight of 538.78 g/mol, XLogP of 7.81, 16 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]-6-[7-(diethylamino)heptoxy]-3H-inden-1-one is sourced from PubChem (CID 46228809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).