About (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone
(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone (PubChem CID 167869618) has the molecular formula C34H47N3O4
and a molecular weight of 561.77 g/mol. Its IUPAC name is (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone.
Molecular Properties
| Compound Name | (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone |
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| PubChem CID | 167869618 |
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| Molecular Formula | C34H47N3O4 |
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| Molecular Weight | 561.77 g/mol |
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| Exact Mass | 561.36 |
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| IUPAC Name | (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone |
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| SMILES | CCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN(C)C2CCN(c3ccc(OC)cc3)CC2)CC1 |
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| InChI | InChI=1S/C34H47N3O4/c1-4-5-10-32-33(30-9-6-7-11-31(30)41-32)34(38)37-23-18-29(19-24-37)40-25-8-20-35(2)26-16-21-36(22-17-26)27-12-14-28(39-3)15-13-27/h6-7,9,11-15,26,29H,4-5,8,10,16-25H2,1-3H3 |
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| InChIKey | XXDDPNYZBNAJDT-UHFFFAOYSA-N |
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| XLogP | 6.40 |
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| TPSA | 58.39 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.77 |
| LogP ≤ 5 | 6.40 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
The IUPAC name of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone (CID 167869618) is (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone.
What is the SMILES notation for (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
The canonical SMILES for (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone is CCCCc1oc2ccccc2c1C(=O)N1CCC(OCCCN(C)C2CCN(c3ccc(OC)cc3)CC2)CC1.
What is the InChIKey of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
The InChIKey is XXDDPNYZBNAJDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-4-5-10-32-33(30-9-6-7-11-31(30)41-32)34(38)37-23-18-29(19-24-37)40-25-8-20-35(2)26-16-21-36(22-17-26)27-12-14-28(39-3)15-13-27/h6-7,9,11-15,26,29H,4-5,8,10,16-25H2,1-3H3.
What are the key properties of (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone?
(2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone has a molecular weight of 561.77 g/mol, XLogP of 6.40, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butyl-1-benzofuran-3-yl)-[4-[3-[[1-(4-methoxyphenyl)piperidin-4-yl]-methylamino]propoxy]piperidin-1-yl]methanone is sourced from PubChem (CID 167869618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).