4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide

C24H26Cl2N2O4 — CID 504966

IUPAC4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide
SMILESCC(C)CC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H26Cl2N2O4/c1-15(2)11-21(29)22(30)13-23(31)28(14-16-5-10-19(25)20(26)12-16)18-8-6-17(7-9-18)24(32)27(3)4/h5-10,12,15H,11,13-14H2,1-4H3
InChIKeyJOPPPGZLIZMGCV-UHFFFAOYSA-N
MW477.39 g/mol
LogP4.80
Rot. Bonds9

About 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide

4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide (PubChem CID 504966) has the molecular formula C24H26Cl2N2O4 and a molecular weight of 477.39 g/mol. Its IUPAC name is 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide
PubChem CID504966
Molecular FormulaC24H26Cl2N2O4
Molecular Weight477.39 g/mol
Exact Mass476.13
IUPAC Name4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide
SMILESCC(C)CC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1
InChIInChI=1S/C24H26Cl2N2O4/c1-15(2)11-21(29)22(30)13-23(31)28(14-16-5-10-19(25)20(26)12-16)18-8-6-17(7-9-18)24(32)27(3)4/h5-10,12,15H,11,13-14H2,1-4H3
InChIKeyJOPPPGZLIZMGCV-UHFFFAOYSA-N
XLogP4.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.39
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'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 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide (CID 504966) is 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide is CC(C)CC(=O)C(=O)CC(=O)N(Cc1ccc(Cl)c(Cl)c1)c1ccc(C(=O)N(C)C)cc1.
What is the InChIKey of 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide?
The InChIKey is JOPPPGZLIZMGCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2N2O4/c1-15(2)11-21(29)22(30)13-23(31)28(14-16-5-10-19(25)20(26)12-16)18-8-6-17(7-9-18)24(32)27(3)4/h5-10,12,15H,11,13-14H2,1-4H3.
What are the key properties of 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide?
4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide has a molecular weight of 477.39 g/mol, XLogP of 4.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dichlorophenyl)methyl-(6-methyl-3,4-dioxoheptanoyl)amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 504966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).