About (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide
(E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (PubChem CID 25206851) has the molecular formula C24H27N3O3
and a molecular weight of 405.50 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
Molecular Properties
| Compound Name | (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide |
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| PubChem CID | 25206851 |
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| Molecular Formula | C24H27N3O3 |
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| Molecular Weight | 405.50 g/mol |
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| Exact Mass | 405.21 |
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| IUPAC Name | (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide |
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| SMILES | CN1CCN(Cc2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)CC1 |
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| InChI | InChI=1S/C24H27N3O3/c1-26-12-14-27(15-13-26)18-21-6-3-7-22(17-21)23(28)10-8-19-4-2-5-20(16-19)9-11-24(29)25-30/h2-11,16-17,30H,12-15,18H2,1H3,(H,25,29)/b10-8+,11-9+ |
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| InChIKey | OTYKTRLLPWIRCR-GFULKKFKSA-N |
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| XLogP | 2.85 |
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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 | 7 |
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| Heavy Atoms | 30 |
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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 | 405.50 |
| LogP ≤ 5 | 2.85 |
| 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)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide (CID 25206851) is (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is CN1CCN(Cc2cccc(C(=O)/C=C/c3cccc(/C=C/C(=O)NO)c3)c2)CC1.
What is the InChIKey of (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
The InChIKey is OTYKTRLLPWIRCR-GFULKKFKSA-N. The full InChI is InChI=1S/C24H27N3O3/c1-26-12-14-27(15-13-26)18-21-6-3-7-22(17-21)23(28)10-8-19-4-2-5-20(16-19)9-11-24(29)25-30/h2-11,16-17,30H,12-15,18H2,1H3,(H,25,29)/b10-8+,11-9+.
What are the key properties of (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide has a molecular weight of 405.50 g/mol, XLogP of 2.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[3-[(E)-3-[3-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-oxoprop-1-enyl]phenyl]prop-2-enamide is sourced from PubChem (CID 25206851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).