About N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide
N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide (PubChem CID 57002110) has the molecular formula C26H32N4O3
and a molecular weight of 448.57 g/mol. Its IUPAC name is N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide.
Molecular Properties
| Compound Name | N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide |
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| PubChem CID | 57002110 |
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| Molecular Formula | C26H32N4O3 |
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| Molecular Weight | 448.57 g/mol |
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| Exact Mass | 448.25 |
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| IUPAC Name | N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide |
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| SMILES | C=C(C)C(=O)NCc1cc(C(C)(C)CCCCC)cc(C(=O)n2nc3ccccc3n2)c1O |
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| InChI | InChI=1S/C26H32N4O3/c1-6-7-10-13-26(4,5)19-14-18(16-27-24(32)17(2)3)23(31)20(15-19)25(33)30-28-21-11-8-9-12-22(21)29-30/h8-9,11-12,14-15,31H,2,6-7,10,13,16H2,1,3-5H3,(H,27,32) |
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| InChIKey | LLMQGBGWWAUMDM-UHFFFAOYSA-N |
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| XLogP | 4.88 |
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| TPSA | 97.11 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 448.57 |
| LogP ≤ 5 | 4.88 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
The IUPAC name of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide (CID 57002110) is N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide.
What is the SMILES notation for N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
The canonical SMILES for N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide is C=C(C)C(=O)NCc1cc(C(C)(C)CCCCC)cc(C(=O)n2nc3ccccc3n2)c1O.
What is the InChIKey of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
The InChIKey is LLMQGBGWWAUMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3/c1-6-7-10-13-26(4,5)19-14-18(16-27-24(32)17(2)3)23(31)20(15-19)25(33)30-28-21-11-8-9-12-22(21)29-30/h8-9,11-12,14-15,31H,2,6-7,10,13,16H2,1,3-5H3,(H,27,32).
What are the key properties of N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide?
N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide has a molecular weight of 448.57 g/mol, XLogP of 4.88, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(benzotriazole-2-carbonyl)-2-hydroxy-5-(2-methylheptan-2-yl)phenyl]methyl]-2-methylprop-2-enamide is sourced from PubChem (CID 57002110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).