About N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide
N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide (PubChem CID 167930751) has the molecular formula C29H29BrCl2N2O5
and a molecular weight of 636.37 g/mol. Its IUPAC name is N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide.
Molecular Properties
| Compound Name | N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide |
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| PubChem CID | 167930751 |
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| Molecular Formula | C29H29BrCl2N2O5 |
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| Molecular Weight | 636.37 g/mol |
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| Exact Mass | 634.06 |
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| IUPAC Name | N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide |
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| SMILES | CN(Cc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NCc1ccc(COC2CCOCC2)cc1 |
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| InChI | InChI=1S/C29H29BrCl2N2O5/c1-34(17-21-6-7-22(30)14-27(21)39-24-8-9-25(31)26(32)15-24)29(36)28(35)33-16-19-2-4-20(5-3-19)18-38-23-10-12-37-13-11-23/h2-9,14-15,23H,10-13,16-18H2,1H3,(H,33,35) |
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| InChIKey | DDAPMCLGIGSCRD-UHFFFAOYSA-N |
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| XLogP | 6.52 |
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| TPSA | 77.10 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 636.37 |
| LogP ≤ 5 | 6.52 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 5 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide?
The IUPAC name of N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide (CID 167930751) is N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide.
What is the SMILES notation for N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide?
The canonical SMILES for N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide is CN(Cc1ccc(Br)cc1Oc1ccc(Cl)c(Cl)c1)C(=O)C(=O)NCc1ccc(COC2CCOCC2)cc1.
What is the InChIKey of N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide?
The InChIKey is DDAPMCLGIGSCRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29BrCl2N2O5/c1-34(17-21-6-7-22(30)14-27(21)39-24-8-9-25(31)26(32)15-24)29(36)28(35)33-16-19-2-4-20(5-3-19)18-38-23-10-12-37-13-11-23/h2-9,14-15,23H,10-13,16-18H2,1H3,(H,33,35).
What are the key properties of N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide?
N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide has a molecular weight of 636.37 g/mol, XLogP of 6.52, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[[4-bromo-2-(3,4-dichlorophenoxy)phenyl]methyl]-N'-methyl-N-[[4-(oxan-4-yloxymethyl)phenyl]methyl]oxamide is sourced from PubChem (CID 167930751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).