About N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide (PubChem CID 23283259) has the molecular formula C30H29N5O6
and a molecular weight of 555.59 g/mol. Its IUPAC name is N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide.
Molecular Properties
| Compound Name | N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide |
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| PubChem CID | 23283259 |
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| Molecular Formula | C30H29N5O6 |
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| Molecular Weight | 555.59 g/mol |
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| Exact Mass | 555.21 |
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| IUPAC Name | N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide |
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| SMILES | COc1cc(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1 |
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| InChI | InChI=1S/C30H29N5O6/c1-40-27-17-23(11-16-26(27)41-19-21-7-14-25(15-8-21)35(38)39)28(30(36)32-18-20-5-3-2-4-6-20)33-24-12-9-22(10-13-24)29(31)34-37/h2-17,28,33,37H,18-19H2,1H3,(H2,31,34)(H,32,36) |
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| InChIKey | WPIHMHNKFRERKB-UHFFFAOYSA-N |
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| XLogP | 4.75 |
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| TPSA | 161.34 Ų |
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| H-Bond Donors | 4 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 12 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 555.59 |
| LogP ≤ 5 | 4.75 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', '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-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?
The IUPAC name of N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide (CID 23283259) is N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide.
What is the SMILES notation for N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?
The canonical SMILES for N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide is COc1cc(C(Nc2ccc(/C(N)=N\O)cc2)C(=O)NCc2ccccc2)ccc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?
The InChIKey is WPIHMHNKFRERKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O6/c1-40-27-17-23(11-16-26(27)41-19-21-7-14-25(15-8-21)35(38)39)28(30(36)32-18-20-5-3-2-4-6-20)33-24-12-9-22(10-13-24)29(31)34-37/h2-17,28,33,37H,18-19H2,1H3,(H2,31,34)(H,32,36).
What are the key properties of N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide?
N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide has a molecular weight of 555.59 g/mol, XLogP of 4.75, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[4-[(E)-N'-hydroxycarbamimidoyl]anilino]-2-[3-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]acetamide is sourced from PubChem (CID 23283259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).