(R)-Methyl 4-(3,4-dimethylpiperazin-1-yl)benzoate , CAS No.1201670-91-8

CAS: 1201670-91-8 Cat. No.: R943564 Molecular Weight: 248.33 PubChem CID: 58016734

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1CN(CCN1C)C2=CC=C(C=C2)C(=O)OC
• IUPAC Name: methyl 4-[(3R)-3,4-dimethylpiperazin-1-yl]benzoate
• InChIKey: OYEUPRPCCUJZEP-LLVKDONJSA-N
• INCHI: 1S/C14H20N2O2/c1-11-10-16(9-8-15(11)2)13-6-4-12(5-7-13)14(17)18-3/h4-7,11H,8-10H2,1-3H3/t11-/m1/s1
• Isomeric SMILES: C[C@@H]1CN(CCN1C)C2=CC=C(C=C2)C(=O)OC
• PubChem CID: 58016734
• Molecular Weight: 248.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazinanes
      • Subclass Piperazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazinanes
• Subclass: Piperazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperazines
• Alternative Parents: N-arylpiperazines Benzoic acid esters Aminobenzoic acids and derivatives Dialkylarylamines Benzoyl derivatives Aniline and substituted anilines N-methylpiperazines Methyl esters Trialkylamines Amino acids and derivatives Azacyclic compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Aminobenzoic acid or derivatives - Benzoate ester - Benzoic acid or derivatives - Benzoyl - Aniline or substituted anilines - Dialkylarylamine - N-methylpiperazine - N-alkylpiperazine - Monocyclic benzene moiety - Benzenoid - Methyl ester - Tertiary aliphatic amine - Tertiary amine - Carboxylic acid ester - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperazines. These are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
• 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: 248.320 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 248.152 Da
• Monoisotopic Mass: 248.152 Da
• Topological Polar Surface Area: 32.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 288.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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