N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide - ≥98% , CAS No.356068-86-5

CAS: 356068-86-5 Cat. No.: N192961 Molecular Weight: 265.35 EC Number: 807-829-4

GRADE & PURITY ≥98%

Synonyms

8TS2JL9Q75 | MFCD12913910 | N-(2-(Diethylamino)ethyl)-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide | N-[2-(Diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide; 5-Formyl-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide;

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

8TS2JL9Q75 | MFCD12913910 | N-(2-(Diethylamino)ethyl)-5-formyl-2, 4-dimethyl-1H-pyrrole-3-carboxamide | N-[2-(Diethylamino)ethyl]-5-formyl-2, 4-dimethyl-1H-pyrrole-3-carboxamide; 5-Formyl-2, 4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide;

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=O)C
• IUPAC Name: N-[2-(diethylamino)ethyl]-5-formyl-2,4-dimethyl-1H-pyrrole-3-carboxamide
• InChIKey: BRZYBFNUINXZMJ-UHFFFAOYSA-N
• INCHI: 1S/C14H23N3O2/c1-5-17(6-2)8-7-15-14(19)13-10(3)12(9-18)16-11(13)4/h9,16H,5-8H2,1-4H3,(H,15,19)
• Isomeric SMILES: CCN(CC)CCNC(=O)C1=C(NC(=C1C)C=O)C
• Molecular Weight: 265.35
• Reaxy-Rn: 9207360
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9207360&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Pyrrole carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Pyrrole carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrrole carboxamides
• Alternative Parents: Aryl-aldehydes Substituted pyrroles Vinylogous amides Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Pyrrole-3-carboxamide - Aryl-aldehyde - Substituted pyrrole - Heteroaromatic compound - Vinylogous amide - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid derivative - Azacycle - Organic oxide - Organooxygen compound - Organonitrogen compound - Aldehyde - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as pyrrole carboxamides. These are heterocyclic compounds containing a pyrrole ring bearing a carboxamide.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Molecular Weight: 265.350 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 265.179 Da
• Monoisotopic Mass: 265.179 Da
• Topological Polar Surface Area: 65.200 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 305.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1