About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide (PubChem CID 66995873) has the molecular formula C29H32N4O3
and a molecular weight of 484.60 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide.
Molecular Properties
| Compound Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide |
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| PubChem CID | 66995873 |
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| Molecular Formula | C29H32N4O3 |
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| Molecular Weight | 484.60 g/mol |
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| Exact Mass | 484.25 |
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| IUPAC Name | N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide |
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| SMILES | CCN(CC)Cc1ccc(/C=C/c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1 |
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| InChI | InChI=1S/C29H32N4O3/c1-3-33(4-2)20-23-14-12-21(13-15-23)16-17-25-24(11-8-18-31-25)29(36)32-26(27(34)28(30)35)19-22-9-6-5-7-10-22/h5-18,26H,3-4,19-20H2,1-2H3,(H2,30,35)(H,32,36)/b17-16+ |
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| InChIKey | UHPDTIJGDATFHO-WUKNDPDISA-N |
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| XLogP | 3.49 |
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| TPSA | 105.39 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 36 |
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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 | 484.60 |
| LogP ≤ 5 | 3.49 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide (CID 66995873) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide is CCN(CC)Cc1ccc(/C=C/c2ncccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
The InChIKey is UHPDTIJGDATFHO-WUKNDPDISA-N. The full InChI is InChI=1S/C29H32N4O3/c1-3-33(4-2)20-23-14-12-21(13-15-23)16-17-25-24(11-8-18-31-25)29(36)32-26(27(34)28(30)35)19-22-9-6-5-7-10-22/h5-18,26H,3-4,19-20H2,1-2H3,(H2,30,35)(H,32,36)/b17-16+.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide has a molecular weight of 484.60 g/mol, XLogP of 3.49, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-(diethylaminomethyl)phenyl]ethenyl]pyridine-3-carboxamide is sourced from PubChem (CID 66995873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).