About N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide
N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide (PubChem CID 504960) has the molecular formula C26H31Cl2N3O4
and a molecular weight of 520.46 g/mol. Its IUPAC name is N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide.
Molecular Properties
| Compound Name | N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide |
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| PubChem CID | 504960 |
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| Molecular Formula | C26H31Cl2N3O4 |
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| Molecular Weight | 520.46 g/mol |
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| Exact Mass | 519.17 |
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| IUPAC Name | N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide |
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| SMILES | CC(C)N(C(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1)C(C)C |
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| InChI | InChI=1S/C26H31Cl2N3O4/c1-16(2)31(17(3)4)26(35)23(32)14-24(33)30(15-18-7-12-21(27)22(28)13-18)20-10-8-19(9-11-20)25(34)29(5)6/h7-13,16-17H,14-15H2,1-6H3 |
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| InChIKey | OBXMUAFUZVAVDV-UHFFFAOYSA-N |
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| XLogP | 4.83 |
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| TPSA | 78.00 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 4 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 520.46 |
| LogP ≤ 5 | 4.83 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 4 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide?
The IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide (CID 504960) is N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide.
What is the SMILES notation for N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide?
The canonical SMILES for N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide is CC(C)N(C(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1)C(C)C.
What is the InChIKey of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide?
The InChIKey is OBXMUAFUZVAVDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31Cl2N3O4/c1-16(2)31(17(3)4)26(35)23(32)14-24(33)30(15-18-7-12-21(27)22(28)13-18)20-10-8-19(9-11-20)25(34)29(5)6/h7-13,16-17H,14-15H2,1-6H3.
What are the key properties of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide?
N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide has a molecular weight of 520.46 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-2-oxo-N,N-di(propan-2-yl)butanediamide is sourced from PubChem (CID 504960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).