N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide

C21H22Cl3N3O3 — CID 46521328

About N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide

N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide (PubChem CID 46521328) has the molecular formula C21H22Cl3N3O3 and a molecular weight of 470.78 g/mol. Its IUPAC name is N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
• PubChem CID: 46521328
• Molecular Formula: C21H22Cl3N3O3
• Molecular Weight: 470.78 g/mol
• Exact Mass: 469.07
• IUPAC Name: N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide
• SMILES: CC(=O)Nc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)cc1Cl
• InChI: InChI=1S/C21H22Cl3N3O3/c1-11(2)8-19(27-20(29)15-6-4-13(22)9-16(15)23)21(30)26-14-5-7-18(17(24)10-14)25-12(3)28/h4-7,9-11,19H,8H2,1-3H3,(H,25,28)(H,26,30)(H,27,29)
• InChIKey: ORGQSOAZDPPTBM-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 87.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.78
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?

The IUPAC name of N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide (CID 46521328) is N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide.

What is the SMILES notation for N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?

The canonical SMILES for N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide is CC(=O)Nc1ccc(NC(=O)C(CC(C)C)NC(=O)c2ccc(Cl)cc2Cl)cc1Cl.

What is the InChIKey of N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?

The InChIKey is ORGQSOAZDPPTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Cl3N3O3/c1-11(2)8-19(27-20(29)15-6-4-13(22)9-16(15)23)21(30)26-14-5-7-18(17(24)10-14)25-12(3)28/h4-7,9-11,19H,8H2,1-3H3,(H,25,28)(H,26,30)(H,27,29).

What are the key properties of N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide?

N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide has a molecular weight of 470.78 g/mol, XLogP of 5.39, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(4-acetamido-3-chloroanilino)-4-methyl-1-oxopentan-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 46521328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).