About 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide
2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide (PubChem CID 155554332) has the molecular formula C30H30N8O6
and a molecular weight of 598.62 g/mol. Its IUPAC name is 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide |
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| PubChem CID | 155554332 |
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| Molecular Formula | C30H30N8O6 |
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| Molecular Weight | 598.62 g/mol |
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| Exact Mass | 598.23 |
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| IUPAC Name | 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide |
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| SMILES | COc1ccc(NC(=O)Cn2cc(COc3cccc(OCc4cn(CC(=O)Nc5ccc(OC)cc5)nn4)c3)nn2)cc1 |
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| InChI | InChI=1S/C30H30N8O6/c1-41-25-10-6-21(7-11-25)31-29(39)17-37-15-23(33-35-37)19-43-27-4-3-5-28(14-27)44-20-24-16-38(36-34-24)18-30(40)32-22-8-12-26(42-2)13-9-22/h3-16H,17-20H2,1-2H3,(H,31,39)(H,32,40) |
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| InChIKey | RVISZDHNJMBFRG-UHFFFAOYSA-N |
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| XLogP | 3.32 |
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| TPSA | 156.54 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 12 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 44 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 598.62 |
| LogP ≤ 5 | 3.32 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 12 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide (CID 155554332) is 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)Cn2cc(COc3cccc(OCc4cn(CC(=O)Nc5ccc(OC)cc5)nn4)c3)nn2)cc1.
What is the InChIKey of 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
The InChIKey is RVISZDHNJMBFRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O6/c1-41-25-10-6-21(7-11-25)31-29(39)17-37-15-23(33-35-37)19-43-27-4-3-5-28(14-27)44-20-24-16-38(36-34-24)18-30(40)32-22-8-12-26(42-2)13-9-22/h3-16H,17-20H2,1-2H3,(H,31,39)(H,32,40).
What are the key properties of 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide?
2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide has a molecular weight of 598.62 g/mol, XLogP of 3.32, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-[[1-[2-(4-methoxyanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 155554332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).