About 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide (PubChem CID 10007208) has the molecular formula C25H28BrFN4O3
and a molecular weight of 531.43 g/mol. Its IUPAC name is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide.
Molecular Properties
| Compound Name | 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide |
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| PubChem CID | 10007208 |
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| Molecular Formula | C25H28BrFN4O3 |
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| Molecular Weight | 531.43 g/mol |
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| Exact Mass | 530.13 |
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| IUPAC Name | 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide |
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| SMILES | N/C(=N\CCCN1CCOCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12 |
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| InChI | InChI=1S/C25H28BrFN4O3/c26-19-15-17(23-18(16-19)7-12-34-23)5-6-20-21(3-1-4-22(20)27)24(32)30-25(28)29-8-2-9-31-10-13-33-14-11-31/h1,3-4,7,12,15-16H,2,5-6,8-11,13-14H2,(H3,28,29,30,32) |
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| InChIKey | AEKQKWAVULZQHJ-UHFFFAOYSA-N |
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| XLogP | 3.89 |
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| TPSA | 93.09 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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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
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.43 |
| LogP ≤ 5 | 3.89 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide?
The IUPAC name of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide (CID 10007208) is 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide.
What is the SMILES notation for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide?
The canonical SMILES for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide is N/C(=N\CCCN1CCOCC1)NC(=O)c1cccc(F)c1CCc1cc(Br)cc2ccoc12.
What is the InChIKey of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide?
The InChIKey is AEKQKWAVULZQHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrFN4O3/c26-19-15-17(23-18(16-19)7-12-34-23)5-6-20-21(3-1-4-22(20)27)24(32)30-25(28)29-8-2-9-31-10-13-33-14-11-31/h1,3-4,7,12,15-16H,2,5-6,8-11,13-14H2,(H3,28,29,30,32).
What are the key properties of 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide?
2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide has a molecular weight of 531.43 g/mol, XLogP of 3.89, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-bromo-1-benzofuran-7-yl)ethyl]-3-fluoro-N-[N'-(3-morpholin-4-ylpropyl)carbamimidoyl]benzamide is sourced from PubChem (CID 10007208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).