About 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide
4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide (PubChem CID 173338098) has the molecular formula C30H33ClN6O3
and a molecular weight of 561.09 g/mol. Its IUPAC name is 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide.
Molecular Properties
| Compound Name | 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide |
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| PubChem CID | 173338098 |
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| Molecular Formula | C30H33ClN6O3 |
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| Molecular Weight | 561.09 g/mol |
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| Exact Mass | 560.23 |
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| IUPAC Name | 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide |
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| SMILES | [H]/N=C(\N=NN)NC(=O)c1ccc(CN(C(=O)C(C)Oc2ccc(Cl)cc2)c2ccc(C3CCCCC3)cc2)cc1 |
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| InChI | InChI=1S/C30H33ClN6O3/c1-20(40-27-17-13-25(31)14-18-27)29(39)37(26-15-11-23(12-16-26)22-5-3-2-4-6-22)19-21-7-9-24(10-8-21)28(38)34-30(32)35-36-33/h7-18,20,22H,2-6,19H2,1H3,(H4,32,33,34,35,38) |
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| InChIKey | MYZVLCHPMXLPBD-UHFFFAOYSA-N |
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| XLogP | 6.38 |
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| TPSA | 133.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 561.09 |
| LogP ≤ 5 | 6.38 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
The IUPAC name of 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide (CID 173338098) is 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide.
What is the SMILES notation for 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
The canonical SMILES for 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide is [H]/N=C(\N=NN)NC(=O)c1ccc(CN(C(=O)C(C)Oc2ccc(Cl)cc2)c2ccc(C3CCCCC3)cc2)cc1.
What is the InChIKey of 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
The InChIKey is MYZVLCHPMXLPBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN6O3/c1-20(40-27-17-13-25(31)14-18-27)29(39)37(26-15-11-23(12-16-26)22-5-3-2-4-6-22)19-21-7-9-24(10-8-21)28(38)34-30(32)35-36-33/h7-18,20,22H,2-6,19H2,1H3,(H4,32,33,34,35,38).
What are the key properties of 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide?
4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide has a molecular weight of 561.09 g/mol, XLogP of 6.38, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[N-[2-(4-chlorophenoxy)propanoyl]-4-cyclohexylanilino]methyl]-N-(N-hydrazinylidenecarbamimidoyl)benzamide is sourced from PubChem (CID 173338098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).