About 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea (PubChem CID 90667009) has the molecular formula C31H38N4O6
and a molecular weight of 562.67 g/mol. Its IUPAC name is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea |
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| PubChem CID | 90667009 |
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| Molecular Formula | C31H38N4O6 |
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| Molecular Weight | 562.67 g/mol |
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| Exact Mass | 562.28 |
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| IUPAC Name | 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea |
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| SMILES | COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O |
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| InChI | InChI=1S/C31H38N4O6/c1-21(34-37)26-13-8-22(18-28(26)38-2)27-19-24(20-29(39-3)30(27)40-4)33-31(36)32-23-9-11-25(12-10-23)41-17-16-35-14-6-5-7-15-35/h8-13,18-20,37H,5-7,14-17H2,1-4H3,(H2,32,33,36)/b34-21+ |
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| InChIKey | CIOXXYOXGNMAOW-KEIPNQJHSA-N |
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| XLogP | 6.09 |
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| TPSA | 113.88 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 11 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 562.67 |
| LogP ≤ 5 | 6.09 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', '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 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea (CID 90667009) is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea.
What is the SMILES notation for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O.
What is the InChIKey of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea?
The InChIKey is CIOXXYOXGNMAOW-KEIPNQJHSA-N. The full InChI is InChI=1S/C31H38N4O6/c1-21(34-37)26-13-8-22(18-28(26)38-2)27-19-24(20-29(39-3)30(27)40-4)33-31(36)32-23-9-11-25(12-10-23)41-17-16-35-14-6-5-7-15-35/h8-13,18-20,37H,5-7,14-17H2,1-4H3,(H2,32,33,36)/b34-21+.
What are the key properties of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea?
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea has a molecular weight of 562.67 g/mol, XLogP of 6.09, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-piperidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 90667009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).