About 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide
2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide (PubChem CID 155563621) has the molecular formula C30H30N8O4
and a molecular weight of 566.62 g/mol. Its IUPAC name is 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide.
Molecular Properties
| Compound Name | 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide |
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| PubChem CID | 155563621 |
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| Molecular Formula | C30H30N8O4 |
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| Molecular Weight | 566.62 g/mol |
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| Exact Mass | 566.24 |
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| IUPAC Name | 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide |
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| SMILES | Cc1ccc(NC(=O)Cn2cc(COc3ccccc3OCc3cn(CC(=O)Nc4ccc(C)cc4)nn3)nn2)cc1 |
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| InChI | InChI=1S/C30H30N8O4/c1-21-7-11-23(12-8-21)31-29(39)17-37-15-25(33-35-37)19-41-27-5-3-4-6-28(27)42-20-26-16-38(36-34-26)18-30(40)32-24-13-9-22(2)10-14-24/h3-16H,17-20H2,1-2H3,(H,31,39)(H,32,40) |
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| InChIKey | VWGGEQAIFDXIHN-UHFFFAOYSA-N |
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| XLogP | 3.92 |
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| TPSA | 138.08 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 42 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 566.62 |
| LogP ≤ 5 | 3.92 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide (CID 155563621) is 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)Cn2cc(COc3ccccc3OCc3cn(CC(=O)Nc4ccc(C)cc4)nn3)nn2)cc1.
What is the InChIKey of 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
The InChIKey is VWGGEQAIFDXIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N8O4/c1-21-7-11-23(12-8-21)31-29(39)17-37-15-25(33-35-37)19-41-27-5-3-4-6-28(27)42-20-26-16-38(36-34-26)18-30(40)32-24-13-9-22(2)10-14-24/h3-16H,17-20H2,1-2H3,(H,31,39)(H,32,40).
What are the key properties of 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide?
2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide has a molecular weight of 566.62 g/mol, XLogP of 3.92, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-[[1-[2-(4-methylanilino)-2-oxoethyl]triazol-4-yl]methoxy]phenoxy]methyl]triazol-1-yl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 155563621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).