About (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione
(5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione (PubChem CID 15983864) has the molecular formula C27H28N4O3
and a molecular weight of 456.55 g/mol. Its IUPAC name is (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione.
Molecular Properties
| Compound Name | (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione |
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| PubChem CID | 15983864 |
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| Molecular Formula | C27H28N4O3 |
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| Molecular Weight | 456.55 g/mol |
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| Exact Mass | 456.22 |
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| IUPAC Name | (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione |
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| SMILES | CN(C)CCNCc1ccc(/C=C2\NC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1 |
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| InChI | InChI=1S/C27H28N4O3/c1-30(2)17-16-28-19-21-10-8-20(9-11-21)18-25-26(32)31(27(33)29-25)22-12-14-24(15-13-22)34-23-6-4-3-5-7-23/h3-15,18,28H,16-17,19H2,1-2H3,(H,29,33)/b25-18- |
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| InChIKey | DFQQPSBLXHWXIC-BWAHOGKJSA-N |
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| XLogP | 4.23 |
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| TPSA | 73.91 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 34 |
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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 | 456.55 |
| LogP ≤ 5 | 4.23 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The IUPAC name of (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione (CID 15983864) is (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione.
What is the SMILES notation for (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The canonical SMILES for (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione is CN(C)CCNCc1ccc(/C=C2\NC(=O)N(c3ccc(Oc4ccccc4)cc3)C2=O)cc1.
What is the InChIKey of (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
The InChIKey is DFQQPSBLXHWXIC-BWAHOGKJSA-N. The full InChI is InChI=1S/C27H28N4O3/c1-30(2)17-16-28-19-21-10-8-20(9-11-21)18-25-26(32)31(27(33)29-25)22-12-14-24(15-13-22)34-23-6-4-3-5-7-23/h3-15,18,28H,16-17,19H2,1-2H3,(H,29,33)/b25-18-.
What are the key properties of (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione?
(5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione has a molecular weight of 456.55 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[[4-[[2-(dimethylamino)ethylamino]methyl]phenyl]methylidene]-3-(4-phenoxyphenyl)imidazolidine-2,4-dione is sourced from PubChem (CID 15983864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).