N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide

C25H29Cl2N3O4 — CID 504961

IUPACN'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C25H29Cl2N3O4/c1-25(2,3)15-28-23(33)21(31)13-22(32)30(14-16-6-11-19(26)20(27)12-16)18-9-7-17(8-10-18)24(34)29(4)5/h6-12H,13-15H2,1-5H3,(H,28,33)
InChIKeyVQWPEODYUKEROU-UHFFFAOYSA-N
MW506.43 g/mol
LogP4.35
Rot. Bonds8

About N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide

N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide (PubChem CID 504961) has the molecular formula C25H29Cl2N3O4 and a molecular weight of 506.43 g/mol. Its IUPAC name is N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide.

Molecular Properties

Compound NameN'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide
PubChem CID504961
Molecular FormulaC25H29Cl2N3O4
Molecular Weight506.43 g/mol
Exact Mass505.15
IUPAC NameN'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide
SMILESCN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)NCC(C)(C)C)cc1
InChIInChI=1S/C25H29Cl2N3O4/c1-25(2,3)15-28-23(33)21(31)13-22(32)30(14-16-6-11-19(26)20(27)12-16)18-9-7-17(8-10-18)24(34)29(4)5/h6-12H,13-15H2,1-5H3,(H,28,33)
InChIKeyVQWPEODYUKEROU-UHFFFAOYSA-N
XLogP4.35
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.43
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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]-N-(2,2-dimethylpropyl)-2-oxobutanediamide?
The IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide (CID 504961) is N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide.
What is the SMILES notation for N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide?
The canonical SMILES for N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide is CN(C)C(=O)c1ccc(N(Cc2ccc(Cl)c(Cl)c2)C(=O)CC(=O)C(=O)NCC(C)(C)C)cc1.
What is the InChIKey of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide?
The InChIKey is VQWPEODYUKEROU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29Cl2N3O4/c1-25(2,3)15-28-23(33)21(31)13-22(32)30(14-16-6-11-19(26)20(27)12-16)18-9-7-17(8-10-18)24(34)29(4)5/h6-12H,13-15H2,1-5H3,(H,28,33).
What are the key properties of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide?
N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2,2-dimethylpropyl)-2-oxobutanediamide has a molecular weight of 506.43 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 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]-N-(2,2-dimethylpropyl)-2-oxobutanediamide is sourced from PubChem (CID 504961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).