About 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide
5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (PubChem CID 89119858) has the molecular formula C25H37N5O2
and a molecular weight of 439.60 g/mol. Its IUPAC name is 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.
Molecular Properties
| Compound Name | 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide |
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| PubChem CID | 89119858 |
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| Molecular Formula | C25H37N5O2 |
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| Molecular Weight | 439.60 g/mol |
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| Exact Mass | 439.29 |
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| IUPAC Name | 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide |
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| SMILES | C=C(Nc1ccccc1NC(=O)c1ccc(CNCCN(CC)CC)cn1)OC(C)(C)C |
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| InChI | InChI=1S/C25H37N5O2/c1-7-30(8-2)16-15-26-17-20-13-14-23(27-18-20)24(31)29-22-12-10-9-11-21(22)28-19(3)32-25(4,5)6/h9-14,18,26,28H,3,7-8,15-17H2,1-2,4-6H3,(H,29,31) |
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| InChIKey | IYIYXAVXNBHJLX-UHFFFAOYSA-N |
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| XLogP | 4.46 |
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| TPSA | 78.52 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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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 | 439.60 |
| LogP ≤ 5 | 4.46 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The IUPAC name of 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide (CID 89119858) is 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The canonical SMILES for 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is C=C(Nc1ccccc1NC(=O)c1ccc(CNCCN(CC)CC)cn1)OC(C)(C)C.
What is the InChIKey of 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
The InChIKey is IYIYXAVXNBHJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N5O2/c1-7-30(8-2)16-15-26-17-20-13-14-23(27-18-20)24(31)29-22-12-10-9-11-21(22)28-19(3)32-25(4,5)6/h9-14,18,26,28H,3,7-8,15-17H2,1-2,4-6H3,(H,29,31).
What are the key properties of 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide?
5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide has a molecular weight of 439.60 g/mol, XLogP of 4.46, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-(diethylamino)ethylamino]methyl]-N-[2-[1-[(2-methylpropan-2-yl)oxy]ethenylamino]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 89119858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).