2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide

C38H39Cl2N7O4 — CID 20642843

About 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide

2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide (PubChem CID 20642843) has the molecular formula C38H39Cl2N7O4 and a molecular weight of 728.68 g/mol. Its IUPAC name is 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide.

Molecular Properties

• Compound Name: 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide
• PubChem CID: 20642843
• Molecular Formula: C38H39Cl2N7O4
• Molecular Weight: 728.68 g/mol
• Exact Mass: 727.24
• IUPAC Name: 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide
• SMILES: CC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)N(N)c3cc(C)c(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1cc(C)c(C)cc1C
• InChI: InChI=1S/C38H39Cl2N7O4/c1-19-13-23(5)33(15-21(19)3)42-37(50)35(25(7)48)45-43-31-11-9-27(17-29(31)39)28-10-12-32(30(40)18-28)44-46-36(26(8)49)38(51)47(41)34-16-22(4)20(2)14-24(34)6/h9-18,35-36H,41H2,1-8H3,(H,42,50)/b45-43+,46-44+
• InChIKey: MNADRFLSUMXHLT-MWOVFPFUSA-N
• XLogP: 9.14
• TPSA: 159.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.68
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide?

The IUPAC name of 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide (CID 20642843) is 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide.

What is the SMILES notation for 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide?

The canonical SMILES for 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide is CC(=O)C(/N=N/c1ccc(-c2ccc(/N=N/C(C(C)=O)C(=O)N(N)c3cc(C)c(C)cc3C)c(Cl)c2)cc1Cl)C(=O)Nc1cc(C)c(C)cc1C.

What is the InChIKey of 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide?

The InChIKey is MNADRFLSUMXHLT-MWOVFPFUSA-N. The full InChI is InChI=1S/C38H39Cl2N7O4/c1-19-13-23(5)33(15-21(19)3)42-37(50)35(25(7)48)45-43-31-11-9-27(17-29(31)39)28-10-12-32(30(40)18-28)44-46-36(26(8)49)38(51)47(41)34-16-22(4)20(2)14-24(34)6/h9-18,35-36H,41H2,1-8H3,(H,42,50)/b45-43+,46-44+.

What are the key properties of 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide?

2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide has a molecular weight of 728.68 g/mol, XLogP of 9.14, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[[1-(N-amino-2,4,5-trimethylanilino)-1,3-dioxobutan-2-yl]diazenyl]-3-chlorophenyl]-2-chlorophenyl]diazenyl]-3-oxo-N-(2,4,5-trimethylphenyl)butanamide is sourced from PubChem (CID 20642843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).