About N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide
N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide (PubChem CID 167617920) has the molecular formula C20H27Br2N5O6
and a molecular weight of 593.27 g/mol. Its IUPAC name is N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide.
Molecular Properties
| Compound Name | N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide |
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| PubChem CID | 167617920 |
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| Molecular Formula | C20H27Br2N5O6 |
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| Molecular Weight | 593.27 g/mol |
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| Exact Mass | 591.03 |
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| IUPAC Name | N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide |
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| SMILES | [N-]=[N+]=NCCOCCOCCOCCCC(=O)c1ccc(NC(=O)CBr)c(NC(=O)CBr)c1 |
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| InChI | InChI=1S/C20H27Br2N5O6/c21-13-19(29)25-16-4-3-15(12-17(16)26-20(30)14-22)18(28)2-1-6-31-8-10-33-11-9-32-7-5-24-27-23/h3-4,12H,1-2,5-11,13-14H2,(H,25,29)(H,26,30) |
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| InChIKey | MACDOJRIQPMFPT-UHFFFAOYSA-N |
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| XLogP | 3.68 |
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| TPSA | 151.72 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 18 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 593.27 |
| LogP ≤ 5 | 3.68 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide?
The IUPAC name of N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide (CID 167617920) is N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide.
What is the SMILES notation for N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide?
The canonical SMILES for N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide is [N-]=[N+]=NCCOCCOCCOCCCC(=O)c1ccc(NC(=O)CBr)c(NC(=O)CBr)c1.
What is the InChIKey of N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide?
The InChIKey is MACDOJRIQPMFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27Br2N5O6/c21-13-19(29)25-16-4-3-15(12-17(16)26-20(30)14-22)18(28)2-1-6-31-8-10-33-11-9-32-7-5-24-27-23/h3-4,12H,1-2,5-11,13-14H2,(H,25,29)(H,26,30).
What are the key properties of N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide?
N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide has a molecular weight of 593.27 g/mol, XLogP of 3.68, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]butanoyl]-2-[(2-bromoacetyl)amino]phenyl]-2-bromoacetamide is sourced from PubChem (CID 167617920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).