About (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one (PubChem CID 46228789) has the molecular formula C35H44N2O2
and a molecular weight of 524.75 g/mol. Its IUPAC name is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one.
Molecular Properties
| Compound Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one |
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| PubChem CID | 46228789 |
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| Molecular Formula | C35H44N2O2 |
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| Molecular Weight | 524.75 g/mol |
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| Exact Mass | 524.34 |
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| IUPAC Name | (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one |
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| SMILES | CCN(CC)CCCCCCOc1ccc2c(c1)C(=O)/C(=C/c1ccc(CN(C)Cc3ccccc3)cc1)C2 |
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| InChI | InChI=1S/C35H44N2O2/c1-4-37(5-2)21-11-6-7-12-22-39-33-20-19-31-24-32(35(38)34(31)25-33)23-28-15-17-30(18-16-28)27-36(3)26-29-13-9-8-10-14-29/h8-10,13-20,23,25H,4-7,11-12,21-22,24,26-27H2,1-3H3/b32-23+ |
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| InChIKey | XZXLYGGNQBZOND-AWSUPERCSA-N |
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| XLogP | 7.42 |
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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 | 15 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 524.75 |
| LogP ≤ 5 | 7.42 |
| 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-[6-(diethylamino)hexoxy]-3H-inden-1-one?
The IUPAC name of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one (CID 46228789) is (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one.
What is the SMILES notation for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one?
The canonical SMILES for (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one is CCN(CC)CCCCCCOc1ccc2c(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-[6-(diethylamino)hexoxy]-3H-inden-1-one?
The InChIKey is XZXLYGGNQBZOND-AWSUPERCSA-N. The full InChI is InChI=1S/C35H44N2O2/c1-4-37(5-2)21-11-6-7-12-22-39-33-20-19-31-24-32(35(38)34(31)25-33)23-28-15-17-30(18-16-28)27-36(3)26-29-13-9-8-10-14-29/h8-10,13-20,23,25H,4-7,11-12,21-22,24,26-27H2,1-3H3/b32-23+.
What are the key properties of (2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one?
(2E)-2-[[4-[[benzyl(methyl)amino]methyl]phenyl]methylidene]-6-[6-(diethylamino)hexoxy]-3H-inden-1-one has a molecular weight of 524.75 g/mol, XLogP of 7.42, 15 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-[6-(diethylamino)hexoxy]-3H-inden-1-one is sourced from PubChem (CID 46228789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).