402912-82-7

Basic information

• Product Name: 4-(4-acetylamino-3,5-dimethyl-phenyl)-4-{3,5-dimethyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)-amino]-phenyl}-piperidine-1-carboxylic acid benzyl ester
• Synonyms: 4-(4-acetylamino-3,5-dimethyl-phenyl)-4-{3,5-dimethyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)-amino]-phenyl}-piperidine-1-carboxylic acid benzyl ester
• CAS NO: 402912-82-7
• Molecular Weight: 637.736
• Mol File: 402912-82-7.mol

Chemical Properties

• CAS DataBase Reference: 4-(4-acetylamino-3,5-dimethyl-phenyl)-4-{3,5-dimethyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)-amino]-phenyl}-piperidine-1-carboxylic acid benzyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 4-(4-acetylamino-3,5-dimethyl-phenyl)-4-{3,5-dimethyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)-amino]-phenyl}-piperidine-1-carboxylic acid benzyl ester(402912-82-7)
• EPA Substance Registry System: 4-(4-acetylamino-3,5-dimethyl-phenyl)-4-{3,5-dimethyl-4-[(4-nitro-1H-pyrrole-2-carbonyl)-amino]-phenyl}-piperidine-1-carboxylic acid benzyl ester(402912-82-7)

Safety Data

• Hazardous Substances Data: 402912-82-7(Hazardous Substances Data)

Upstream product

• 64-19-7 acetic acid 
• 402912-81-6 (1-benzyloxycarbonyl)-N-(4-nitropyrrole-2-carboxy)[4,4-bis(4-amino-3,5-dimethylphenyl)]piperidine 
• 87-62-7 2,6-dimethylaniline 
• 402912-77-0 4,4-bis(4-amino-3,5-dimethyl-phenyl)-piperidine-1-carboxylic acid benzyl ester 
• 402912-76-9 [4,4-bis(4-amino-3,5-dimethylphenyl)]piperidine 
• 32161-06-1 1-acetyl-4-piperidinone 
• 75-36-5 acetyl chloride 

Relevant articles and documents

Substituent effects on aromatic stacking interactions

Synthetic supramolecular zipper complexes have been used to quantify substituent effects on the free energies of aromatic stacking interactions. The conformational properties of the complexes have been characterised using NMR spectroscopy in CDCl3, and by comparison with the solid state structures of model compounds. The structural similarity of the complexes makes it possible to apply the double mutant cycle method to evaluate the magnitudes of 24 different aromatic stacking interactions. The major trends in the interaction energy can be rationalised using a simple model based on electrostatic interactions between the π-faces of the two aromatic rings. However, electrostatic interactions between the substituents of one ring and the π-face of the other make an additional contribution, due to the slight offset in the stacking geometry. This property makes aromatic stacking interactions particularly sensitive to changes in orientation as well as the nature and location of substituents. This journal is The Royal Society of Chemistry.

A supramolecular system for quantifying aromatic stacking interactions

A supramolecular complex for investigating the thermodynamic properties of intermolecular aromatic stacking interactions has been developed. The conformation of the complex is locked in a single well-defined conformation by an array of H-bonding interacti