About 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide
2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (PubChem CID 67137259) has the molecular formula C26H30N4O4
and a molecular weight of 462.55 g/mol. Its IUPAC name is 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.
Molecular Properties
| Compound Name | 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide |
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| PubChem CID | 67137259 |
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| Molecular Formula | C26H30N4O4 |
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| Molecular Weight | 462.55 g/mol |
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| Exact Mass | 462.23 |
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| IUPAC Name | 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide |
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| SMILES | [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1 |
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| InChI | InChI=1S/C26H30N4O4/c1-6-33-23-12-17-14-30(24(28)18(17)13-19(23)25(32)29-5)15-21(31)16-7-8-22(34-10-9-27)20(11-16)26(2,3)4/h7-8,11-13,28H,6,10,14-15H2,1-5H3,(H,29,32)/b28-24- |
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| InChIKey | QCEAUOJQMPVCKE-COOPMVRXSA-N |
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| XLogP | 3.67 |
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| TPSA | 115.51 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 34 |
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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 | 462.55 |
| LogP ≤ 5 | 3.67 |
| H-Bond Donors ≤ 5 | 2 |
| 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-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The IUPAC name of 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide (CID 67137259) is 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide.
What is the SMILES notation for 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The canonical SMILES for 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is [H]/N=C1/c2cc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1ccc(OCC#N)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
The InChIKey is QCEAUOJQMPVCKE-COOPMVRXSA-N. The full InChI is InChI=1S/C26H30N4O4/c1-6-33-23-12-17-14-30(24(28)18(17)13-19(23)25(32)29-5)15-21(31)16-7-8-22(34-10-9-27)20(11-16)26(2,3)4/h7-8,11-13,28H,6,10,14-15H2,1-5H3,(H,29,32)/b28-24-.
What are the key properties of 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide?
2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide has a molecular weight of 462.55 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[3-tert-butyl-4-(cyanomethoxy)phenyl]-2-oxoethyl]-6-ethoxy-3-imino-N-methyl-1H-isoindole-5-carboxamide is sourced from PubChem (CID 67137259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).