About 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (PubChem CID 90667010) has the molecular formula C30H36N4O6
and a molecular weight of 548.64 g/mol. Its IUPAC name is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea.
Molecular Properties
| Compound Name | 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea |
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| PubChem CID | 90667010 |
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| Molecular Formula | C30H36N4O6 |
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| Molecular Weight | 548.64 g/mol |
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| Exact Mass | 548.26 |
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| IUPAC Name | 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea |
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| SMILES | COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)cc3)cc(OC)c2OC)ccc1/C(C)=N/O |
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| InChI | InChI=1S/C30H36N4O6/c1-20(33-36)25-12-7-21(17-27(25)37-2)26-18-23(19-28(38-3)29(26)39-4)32-30(35)31-22-8-10-24(11-9-22)40-16-15-34-13-5-6-14-34/h7-12,17-19,36H,5-6,13-16H2,1-4H3,(H2,31,32,35)/b33-20+ |
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| InChIKey | NWNMVKAPUWLKJV-FMFFXOCNSA-N |
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| XLogP | 5.70 |
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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 | 40 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 548.64 |
| LogP ≤ 5 | 5.70 |
| 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-pyrrolidin-1-ylethoxy)phenyl]urea?
The IUPAC name of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea (CID 90667010) is 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-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-pyrrolidin-1-ylethoxy)phenyl]urea?
The canonical SMILES for 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea is COc1cc(-c2cc(NC(=O)Nc3ccc(OCCN4CCCC4)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-pyrrolidin-1-ylethoxy)phenyl]urea?
The InChIKey is NWNMVKAPUWLKJV-FMFFXOCNSA-N. The full InChI is InChI=1S/C30H36N4O6/c1-20(33-36)25-12-7-21(17-27(25)37-2)26-18-23(19-28(38-3)29(26)39-4)32-30(35)31-22-8-10-24(11-9-22)40-16-15-34-13-5-6-14-34/h7-12,17-19,36H,5-6,13-16H2,1-4H3,(H2,31,32,35)/b33-20+.
What are the key properties of 1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea?
1-[3-[4-[(E)-N-hydroxy-C-methylcarbonimidoyl]-3-methoxyphenyl]-4,5-dimethoxyphenyl]-3-[4-(2-pyrrolidin-1-ylethoxy)phenyl]urea has a molecular weight of 548.64 g/mol, XLogP of 5.70, 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-pyrrolidin-1-ylethoxy)phenyl]urea is sourced from PubChem (CID 90667010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).