4-(cyclopropylcarbonyl)-N-(4-methoxybenzyl)-1H-pyrrole-2-carboxamide , CAS No.478249-77-3

CAS: 478249-77-3 Cat. No.: C981496 Molecular Weight: 298.34 PubChem CID: 1489263

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)CNC(=O)C2=CC(=CN2)C(=O)C3CC3
• IUPAC Name: 4-(cyclopropanecarbonyl)-N-[(4-methoxyphenyl)methyl]-1H-pyrrole-2-carboxamide
• InChIKey: CTRXMCCBXJKMGI-UHFFFAOYSA-N
• INCHI: 1S/C17H18N2O3/c1-22-14-6-2-11(3-7-14)9-19-17(21)15-8-13(10-18-15)16(20)12-4-5-12/h2-3,6-8,10,12,18H,4-5,9H2,1H3,(H,19,21)
• Isomeric SMILES: COC1=CC=C(C=C1)CNC(=O)C2=CC(=CN2)C(=O)C3CC3
• PubChem CID: 1489263
• Molecular Weight: 298.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Phenol ethers
      • Subclass Anisoles

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Phenol ethers
• Subclass: Anisoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Anisoles
• Alternative Parents: Pyrrole carboxamides Phenoxy compounds Methoxybenzenes Aryl alkyl ketones 2-heteroaryl carboxamides Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Pyrrole-2-carboxamide - Pyrrole-2-carboxylic acid or derivatives - Aryl ketone - Methoxybenzene - Aryl alkyl ketone - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Pyrrole - Heteroaromatic compound - Vinylogous amide - Secondary carboxylic acid amide - Ketone - Carboxamide group - Ether - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof.
• 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

• Molecular Weight: 298.340 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 298.132 Da
• Monoisotopic Mass: 298.132 Da
• Topological Polar Surface Area: 71.200 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 414.000
• 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