About [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate
[3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate (PubChem CID 71453348) has the molecular formula C39H42N2O5
and a molecular weight of 618.77 g/mol. Its IUPAC name is [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate.
Molecular Properties
| Compound Name | [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate |
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| PubChem CID | 71453348 |
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| Molecular Formula | C39H42N2O5 |
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| Molecular Weight | 618.77 g/mol |
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| Exact Mass | 618.31 |
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| IUPAC Name | [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate |
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| SMILES | CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3oc4ccccc4c3C(=O)c3ccc(C)cc3)cc2)c1 |
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| InChI | InChI=1S/C39H42N2O5/c1-28-16-18-30(19-17-28)37(42)36-34-14-7-8-15-35(34)46-38(36)31-20-22-32(23-21-31)44-25-10-6-4-5-9-24-41(3)27-29-12-11-13-33(26-29)45-39(43)40-2/h7-8,11-23,26H,4-6,9-10,24-25,27H2,1-3H3,(H,40,43) |
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| InChIKey | AQUBWCPEKBRMKW-UHFFFAOYSA-N |
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| XLogP | 8.82 |
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| TPSA | 81.01 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 15 |
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| Heavy Atoms | 46 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 618.77 |
| LogP ≤ 5 | 8.82 |
| H-Bond Donors ≤ 5 | 1 |
| 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 [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The IUPAC name of [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate (CID 71453348) is [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate.
What is the SMILES notation for [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The canonical SMILES for [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate is CNC(=O)Oc1cccc(CN(C)CCCCCCCOc2ccc(-c3oc4ccccc4c3C(=O)c3ccc(C)cc3)cc2)c1.
What is the InChIKey of [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
The InChIKey is AQUBWCPEKBRMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42N2O5/c1-28-16-18-30(19-17-28)37(42)36-34-14-7-8-15-35(34)46-38(36)31-20-22-32(23-21-31)44-25-10-6-4-5-9-24-41(3)27-29-12-11-13-33(26-29)45-39(43)40-2/h7-8,11-23,26H,4-6,9-10,24-25,27H2,1-3H3,(H,40,43).
What are the key properties of [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate?
[3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate has a molecular weight of 618.77 g/mol, XLogP of 8.82, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[methyl-[7-[4-[3-(4-methylbenzoyl)-1-benzofuran-2-yl]phenoxy]heptyl]amino]methyl]phenyl] N-methylcarbamate is sourced from PubChem (CID 71453348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).