About (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide
(E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 24757861) has the molecular formula C26H31N3O3
and a molecular weight of 433.55 g/mol. Its IUPAC name is (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.
Molecular Properties
| Compound Name | (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide |
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| PubChem CID | 24757861 |
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| Molecular Formula | C26H31N3O3 |
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| Molecular Weight | 433.55 g/mol |
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| Exact Mass | 433.24 |
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| IUPAC Name | (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide |
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| SMILES | CN(C)C1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)cc3)cc2)CC1 |
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| InChI | InChI=1S/C26H31N3O3/c1-28(2)24-15-17-29(18-16-24)19-22-7-11-23(12-8-22)25(30)13-9-20-3-5-21(6-4-20)10-14-26(31)27-32/h3-14,24,32H,15-19H2,1-2H3,(H,27,31)/b13-9+,14-10+ |
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| InChIKey | UXNDXXNUGKREGM-UTLPMFLDSA-N |
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| XLogP | 3.63 |
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| TPSA | 72.88 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 32 |
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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 | 433.55 |
| LogP ≤ 5 | 3.63 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide (CID 24757861) is (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is CN(C)C1CCN(Cc2ccc(C(=O)/C=C/c3ccc(/C=C/C(=O)NO)cc3)cc2)CC1.
What is the InChIKey of (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is UXNDXXNUGKREGM-UTLPMFLDSA-N. The full InChI is InChI=1S/C26H31N3O3/c1-28(2)24-15-17-29(18-16-24)19-22-7-11-23(12-8-22)25(30)13-9-20-3-5-21(6-4-20)10-14-26(31)27-32/h3-14,24,32H,15-19H2,1-2H3,(H,27,31)/b13-9+,14-10+.
What are the key properties of (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 433.55 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[(E)-3-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]phenyl]-3-oxoprop-1-enyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 24757861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).