About 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide
2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (PubChem CID 89413033) has the molecular formula C28H34N4O4
and a molecular weight of 490.60 g/mol. Its IUPAC name is 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.
Molecular Properties
| Compound Name | 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide |
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| PubChem CID | 89413033 |
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| Molecular Formula | C28H34N4O4 |
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| Molecular Weight | 490.60 g/mol |
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| Exact Mass | 490.26 |
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| IUPAC Name | 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide |
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| SMILES | CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN(C)C3CCCCC3)cc2)cc1 |
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| InChI | InChI=1S/C28H34N4O4/c1-29-26(33)25(27(34)30-36)32(3)28(35)23-17-15-21(16-18-23)10-9-20-11-13-22(14-12-20)19-31(2)24-7-5-4-6-8-24/h11-18,24-25,36H,4-8,19H2,1-3H3,(H,29,33)(H,30,34) |
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| InChIKey | HZSQOQJDNQQXKA-UHFFFAOYSA-N |
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| XLogP | 2.54 |
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| TPSA | 101.98 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 36 |
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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 | 490.60 |
| LogP ≤ 5 | 2.54 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The IUPAC name of 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide (CID 89413033) is 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide.
What is the SMILES notation for 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The canonical SMILES for 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is CNC(=O)C(C(=O)NO)N(C)C(=O)c1ccc(C#Cc2ccc(CN(C)C3CCCCC3)cc2)cc1.
What is the InChIKey of 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
The InChIKey is HZSQOQJDNQQXKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O4/c1-29-26(33)25(27(34)30-36)32(3)28(35)23-17-15-21(16-18-23)10-9-20-11-13-22(14-12-20)19-31(2)24-7-5-4-6-8-24/h11-18,24-25,36H,4-8,19H2,1-3H3,(H,29,33)(H,30,34).
What are the key properties of 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide?
2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide has a molecular weight of 490.60 g/mol, XLogP of 2.54, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethynyl]benzoyl]-methylamino]-N-hydroxy-N'-methylpropanediamide is sourced from PubChem (CID 89413033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).