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

C24H27Cl2N3O4 — CID 504962

IUPACN'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide
SMILESCC(C)CNC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H27Cl2N3O4/c1-15(2)13-27-23(32)21(30)12-22(31)29(14-16-5-10-19(25)20(26)11-16)18-8-6-17(7-9-18)24(33)28(3)4/h5-11,15H,12-14H2,1-4H3,(H,27,32)
InChIKeyBMGGOHVOHHGLNX-UHFFFAOYSA-N
MW492.40 g/mol
LogP3.96
Rot. Bonds9

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

N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide (PubChem CID 504962) has the molecular formula C24H27Cl2N3O4 and a molecular weight of 492.40 g/mol. Its IUPAC name is N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide.

Molecular Properties

Compound NameN'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide
PubChem CID504962
Molecular FormulaC24H27Cl2N3O4
Molecular Weight492.40 g/mol
Exact Mass491.14
IUPAC NameN'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide
SMILESCC(C)CNC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H27Cl2N3O4/c1-15(2)13-27-23(32)21(30)12-22(31)29(14-16-5-10-19(25)20(26)11-16)18-8-6-17(7-9-18)24(33)28(3)4/h5-11,15H,12-14H2,1-4H3,(H,27,32)
InChIKeyBMGGOHVOHHGLNX-UHFFFAOYSA-N
XLogP3.96
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.40
LogP ≤ 53.96
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-methylpropyl)-2-oxobutanediamide?
The IUPAC name of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide (CID 504962) is N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide.
What is the SMILES notation for N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide?
The canonical SMILES for N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide is CC(C)CNC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide?
The InChIKey is BMGGOHVOHHGLNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O4/c1-15(2)13-27-23(32)21(30)12-22(31)29(14-16-5-10-19(25)20(26)11-16)18-8-6-17(7-9-18)24(33)28(3)4/h5-11,15H,12-14H2,1-4H3,(H,27,32).
What are the key properties of N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide?
N'-[(3,4-dichlorophenyl)methyl]-N'-[4-(dimethylcarbamoyl)phenyl]-N-(2-methylpropyl)-2-oxobutanediamide has a molecular weight of 492.40 g/mol, XLogP of 3.96, 9 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-methylpropyl)-2-oxobutanediamide is sourced from PubChem (CID 504962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).