3-[(4-Methylpiperazin-1-yl)carbonyl]-2-naphthol , CAS No.16236-13-8

CAS: 16236-13-8 Cat. No.: M1037687 PubChem CID: 698250

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2O
• IUPAC Name: (3-hydroxynaphthalen-2-yl)-(4-methylpiperazin-1-yl)methanone
• InChIKey: UCEUFIKLKSGMQB-UHFFFAOYSA-N
• INCHI: 1S/C16H18N2O2/c1-17-6-8-18(9-7-17)16(20)14-10-12-4-2-3-5-13(12)11-15(14)19/h2-5,10-11,19H,6-9H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C(=O)C2=CC3=CC=CC=C3C=C2O
• PubChem CID: 698250

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Naphthols and derivatives Salicylic acid and derivatives N-methylpiperazines 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - 2-naphthol - Salicylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - N-methylpiperazine - N-alkylpiperazine - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Vinylogous acid - Tertiary aliphatic amine - Tertiary amine - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Amine - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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: 270.330 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 270.137 Da
• Monoisotopic Mass: 270.137 Da
• Topological Polar Surface Area: 43.800 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 352.000
• 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