About N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide
N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide (PubChem CID 172928229) has the molecular formula C25H22Cl3N5O3
and a molecular weight of 546.84 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide.
Molecular Properties
| Compound Name | N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide |
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| PubChem CID | 172928229 |
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| Molecular Formula | C25H22Cl3N5O3 |
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| Molecular Weight | 546.84 g/mol |
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| Exact Mass | 545.08 |
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| IUPAC Name | N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide |
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| SMILES | CC(=O)N(/N=C/c1ccccc1)c1cc(Cl)c(N(C#N)c2ccc(Cl)cc2)c(Cl)c1.COCNC=O |
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| InChI | InChI=1S/C22H15Cl3N4O.C3H7NO2/c1-15(30)29(27-13-16-5-3-2-4-6-16)19-11-20(24)22(21(25)12-19)28(14-26)18-9-7-17(23)8-10-18;1-6-3-4-2-5/h2-13H,1H3;2H,3H2,1H3,(H,4,5)/b27-13+; |
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| InChIKey | IXBUNFAJRVAQSV-LPUIDCEHSA-N |
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| XLogP | 5.99 |
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| TPSA | 98.03 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 546.84 |
| LogP ≤ 5 | 5.99 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide?
The IUPAC name of N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide (CID 172928229) is N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide.
What is the SMILES notation for N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide?
The canonical SMILES for N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide is CC(=O)N(/N=C/c1ccccc1)c1cc(Cl)c(N(C#N)c2ccc(Cl)cc2)c(Cl)c1.COCNC=O.
What is the InChIKey of N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide?
The InChIKey is IXBUNFAJRVAQSV-LPUIDCEHSA-N. The full InChI is InChI=1S/C22H15Cl3N4O.C3H7NO2/c1-15(30)29(27-13-16-5-3-2-4-6-16)19-11-20(24)22(21(25)12-19)28(14-26)18-9-7-17(23)8-10-18;1-6-3-4-2-5/h2-13H,1H3;2H,3H2,1H3,(H,4,5)/b27-13+;.
What are the key properties of N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide?
N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide has a molecular weight of 546.84 g/mol, XLogP of 5.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-N-[3,5-dichloro-4-(4-chloro-N-cyanoanilino)phenyl]acetamide;N-(methoxymethyl)formamide is sourced from PubChem (CID 172928229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).