N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

C32H36N6O4 — CID 3604245

About N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide

N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (PubChem CID 3604245) has the molecular formula C32H36N6O4 and a molecular weight of 568.68 g/mol. Its IUPAC name is N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

Molecular Properties

• Compound Name: N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
• PubChem CID: 3604245
• Molecular Formula: C32H36N6O4
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.28
• IUPAC Name: N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide
• SMILES: Cc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(C=NNC(=O)CCC(=O)Nc3cc(C)ccc3C)cc2)c1
• InChI: InChI=1S/C32H36N6O4/c1-21-5-7-23(3)27(17-21)35-29(39)13-15-31(41)37-33-19-25-9-11-26(12-10-25)20-34-38-32(42)16-14-30(40)36-28-18-22(2)6-8-24(28)4/h5-12,17-20H,13-16H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42)
• InChIKey: RSIZDUGROYPILP-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 141.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The IUPAC name of N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide (CID 3604245) is N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide.

What is the SMILES notation for N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The canonical SMILES for N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is Cc1ccc(C)c(NC(=O)CCC(=O)NN=Cc2ccc(C=NNC(=O)CCC(=O)Nc3cc(C)ccc3C)cc2)c1.

What is the InChIKey of N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

The InChIKey is RSIZDUGROYPILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N6O4/c1-21-5-7-23(3)27(17-21)35-29(39)13-15-31(41)37-33-19-25-9-11-26(12-10-25)20-34-38-32(42)16-14-30(40)36-28-18-22(2)6-8-24(28)4/h5-12,17-20H,13-16H2,1-4H3,(H,35,39)(H,36,40)(H,37,41)(H,38,42).

What are the key properties of N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide?

N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide has a molecular weight of 568.68 g/mol, XLogP of 4.66, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[[4-[[[4-(2,5-dimethylanilino)-4-oxobutanoyl]hydrazinylidene]methyl]phenyl]methylideneamino]-N-(2,5-dimethylphenyl)butanediamide is sourced from PubChem (CID 3604245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).