About N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide
N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide (PubChem CID 176659573) has the molecular formula C29H33N5O5
and a molecular weight of 531.61 g/mol. Its IUPAC name is N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide.
Molecular Properties
| Compound Name | N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide |
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| PubChem CID | 176659573 |
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| Molecular Formula | C29H33N5O5 |
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| Molecular Weight | 531.61 g/mol |
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| Exact Mass | 531.25 |
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| IUPAC Name | N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide |
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| SMILES | CC(C)(O)CC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(N3CCOCC3)cc2)cc1N |
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| InChI | InChI=1S/C29H33N5O5/c1-29(2,36)10-11-31-19-22-17-27(32-28(35)21-4-3-5-24(16-21)34(37)38)25(18-26(22)30)20-6-8-23(9-7-20)33-12-14-39-15-13-33/h3-9,16-19,36H,10-15,30H2,1-2H3,(H,32,35)/b31-19+ |
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| InChIKey | CQECRWODNOGXQS-ZCTHSVRISA-N |
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| XLogP | 4.51 |
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| TPSA | 143.32 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 531.61 |
| LogP ≤ 5 | 4.51 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide (CID 176659573) is N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide is CC(C)(O)CC/N=C/c1cc(NC(=O)c2cccc([N+](=O)[O-])c2)c(-c2ccc(N3CCOCC3)cc2)cc1N.
What is the InChIKey of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?
The InChIKey is CQECRWODNOGXQS-ZCTHSVRISA-N. The full InChI is InChI=1S/C29H33N5O5/c1-29(2,36)10-11-31-19-22-17-27(32-28(35)21-4-3-5-24(16-21)34(37)38)25(18-26(22)30)20-6-8-23(9-7-20)33-12-14-39-15-13-33/h3-9,16-19,36H,10-15,30H2,1-2H3,(H,32,35)/b31-19+.
What are the key properties of N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide?
N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide has a molecular weight of 531.61 g/mol, XLogP of 4.51, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-5-[(3-hydroxy-3-methylbutyl)iminomethyl]-2-(4-morpholin-4-ylphenyl)phenyl]-3-nitrobenzamide is sourced from PubChem (CID 176659573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).