About 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (PubChem CID 171537594) has the molecular formula C28H30N4O3
and a molecular weight of 470.57 g/mol. Its IUPAC name is 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.
Molecular Properties
| Compound Name | 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide |
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| PubChem CID | 171537594 |
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| Molecular Formula | C28H30N4O3 |
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| Molecular Weight | 470.57 g/mol |
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| Exact Mass | 470.23 |
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| IUPAC Name | 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide |
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| SMILES | [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC5(COC5)C4)c(CC)c3)c2)cc1NC |
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| InChI | InChI=1S/C28H30N4O3/c1-3-18-10-19(5-7-24(18)27(33)32-21-13-28(14-21)16-34-17-28)26-12-23(8-9-31-26)35-22-6-4-20(15-29)25(11-22)30-2/h4-12,15,21,29-30H,3,13-14,16-17H2,1-2H3,(H,32,33)/b29-15+ |
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| InChIKey | JIKIXPHVQQYIGX-WKULSOCRSA-N |
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| XLogP | 5.05 |
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| TPSA | 96.33 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 470.57 |
| LogP ≤ 5 | 5.05 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
The IUPAC name of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide (CID 171537594) is 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide.
What is the SMILES notation for 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
The canonical SMILES for 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is [H]/N=C/c1ccc(Oc2ccnc(-c3ccc(C(=O)NC4CC5(COC5)C4)c(CC)c3)c2)cc1NC.
What is the InChIKey of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
The InChIKey is JIKIXPHVQQYIGX-WKULSOCRSA-N. The full InChI is InChI=1S/C28H30N4O3/c1-3-18-10-19(5-7-24(18)27(33)32-21-13-28(14-21)16-34-17-28)26-12-23(8-9-31-26)35-22-6-4-20(15-29)25(11-22)30-2/h4-12,15,21,29-30H,3,13-14,16-17H2,1-2H3,(H,32,33)/b29-15+.
What are the key properties of 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide?
2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide has a molecular weight of 470.57 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-4-[4-[4-methanimidoyl-3-(methylamino)phenoxy]-2-pyridinyl]-N-(2-oxaspiro[3.3]heptan-6-yl)benzamide is sourced from PubChem (CID 171537594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).