About 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate
2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate (PubChem CID 142029374) has the molecular formula C28H33N3O4
and a molecular weight of 475.59 g/mol. Its IUPAC name is 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate.
Molecular Properties
| Compound Name | 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate |
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| PubChem CID | 142029374 |
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| Molecular Formula | C28H33N3O4 |
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| Molecular Weight | 475.59 g/mol |
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| Exact Mass | 475.25 |
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| IUPAC Name | 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate |
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| SMILES | [H]/N=C(\O/C(=N/[H])C(C)C)c1cc2c(OCCCN3CCC4(CC3)OCc3ccccc34)cccc2o1 |
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| InChI | InChI=1S/C28H33N3O4/c1-19(2)26(29)35-27(30)25-17-21-23(9-5-10-24(21)34-25)32-16-6-13-31-14-11-28(12-15-31)22-8-4-3-7-20(22)18-33-28/h3-5,7-10,17,19,29-30H,6,11-16,18H2,1-2H3/b29-26+,30-27- |
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| InChIKey | XRYAHSIXOPRNBI-VIULMGQOSA-N |
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| XLogP | 5.70 |
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| TPSA | 91.77 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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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 | 475.59 |
| LogP ≤ 5 | 5.70 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?
The IUPAC name of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate (CID 142029374) is 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate.
What is the SMILES notation for 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?
The canonical SMILES for 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate is [H]/N=C(\O/C(=N/[H])C(C)C)c1cc2c(OCCCN3CCC4(CC3)OCc3ccccc34)cccc2o1.
What is the InChIKey of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?
The InChIKey is XRYAHSIXOPRNBI-VIULMGQOSA-N. The full InChI is InChI=1S/C28H33N3O4/c1-19(2)26(29)35-27(30)25-17-21-23(9-5-10-24(21)34-25)32-16-6-13-31-14-11-28(12-15-31)22-8-4-3-7-20(22)18-33-28/h3-5,7-10,17,19,29-30H,6,11-16,18H2,1-2H3/b29-26+,30-27-.
What are the key properties of 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate?
2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate has a molecular weight of 475.59 g/mol, XLogP of 5.70, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropanimidoyl 4-(3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropoxy)-1-benzofuran-2-carboximidate is sourced from PubChem (CID 142029374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).