About [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone (PubChem CID 500960) has the molecular formula C29H28N4O3
and a molecular weight of 480.57 g/mol. Its IUPAC name is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone.
Molecular Properties
| Compound Name | [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone |
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| PubChem CID | 500960 |
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| Molecular Formula | C29H28N4O3 |
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| Molecular Weight | 480.57 g/mol |
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| Exact Mass | 480.22 |
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| IUPAC Name | [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone |
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| SMILES | C=CCn1c(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc2ccccc21 |
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| InChI | InChI=1S/C29H28N4O3/c1-3-16-33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(2)26-24(12-6-13-25(26)36-28)35-17-8-15-31-19-21-9-7-14-30-18-21/h3-7,9-14,18,31H,1,8,15-17,19H2,2H3 |
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| InChIKey | IHYFRBDAUXNJOF-UHFFFAOYSA-N |
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| XLogP | 5.46 |
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| TPSA | 82.18 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 480.57 |
| LogP ≤ 5 | 5.46 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone?
The IUPAC name of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone (CID 500960) is [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone.
What is the SMILES notation for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone?
The canonical SMILES for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone is C=CCn1c(C(=O)c2oc3cccc(OCCCNCc4cccnc4)c3c2C)nc2ccccc21.
What is the InChIKey of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone?
The InChIKey is IHYFRBDAUXNJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N4O3/c1-3-16-33-23-11-5-4-10-22(23)32-29(33)27(34)28-20(2)26-24(12-6-13-25(26)36-28)35-17-8-15-31-19-21-9-7-14-30-18-21/h3-7,9-14,18,31H,1,8,15-17,19H2,2H3.
What are the key properties of [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone?
[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone has a molecular weight of 480.57 g/mol, XLogP of 5.46, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-(1-prop-2-enylbenzimidazol-2-yl)methanone is sourced from PubChem (CID 500960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).