About (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine
(3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine (PubChem CID 23647861) has the molecular formula C31H36N2O4
and a molecular weight of 500.64 g/mol. Its IUPAC name is (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine.
Molecular Properties
| Compound Name | (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine |
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| PubChem CID | 23647861 |
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| Molecular Formula | C31H36N2O4 |
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| Molecular Weight | 500.64 g/mol |
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| Exact Mass | 500.27 |
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| IUPAC Name | (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine |
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| SMILES | COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3occc3c2)cc1 |
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| InChI | InChI=1S/C31H36N2O4/c1-34-30-6-3-2-5-26(30)22-35-16-4-17-36-27-10-8-24(9-11-27)28-13-15-32-21-29(28)33-20-23-7-12-31-25(19-23)14-18-37-31/h2-3,5-12,14,18-19,28-29,32-33H,4,13,15-17,20-22H2,1H3/t28-,29-/m1/s1 |
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| InChIKey | OSAGECXYEGZJNR-FQLXRVMXSA-N |
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| XLogP | 5.66 |
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| TPSA | 64.89 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 37 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 500.64 |
| LogP ≤ 5 | 5.66 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The IUPAC name of (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine (CID 23647861) is (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine.
What is the SMILES notation for (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The canonical SMILES for (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine is COc1ccccc1COCCCOc1ccc([C@H]2CCNC[C@H]2NCc2ccc3occc3c2)cc1.
What is the InChIKey of (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
The InChIKey is OSAGECXYEGZJNR-FQLXRVMXSA-N. The full InChI is InChI=1S/C31H36N2O4/c1-34-30-6-3-2-5-26(30)22-35-16-4-17-36-27-10-8-24(9-11-27)28-13-15-32-21-29(28)33-20-23-7-12-31-25(19-23)14-18-37-31/h2-3,5-12,14,18-19,28-29,32-33H,4,13,15-17,20-22H2,1H3/t28-,29-/m1/s1.
What are the key properties of (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine?
(3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine has a molecular weight of 500.64 g/mol, XLogP of 5.66, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(1-benzofuran-5-ylmethyl)-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidin-3-amine is sourced from PubChem (CID 23647861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).