(4-Benzyl-piperazin-1-yl)-(4-methoxy-3-nitro-phenyl)-methanone , CAS No.1105956

CAS: 1105956 Cat. No.: B1269468 Molecular Weight: 355.4

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: COC1=C(C=C(C=C1)C(=O)N2CCN(CC2)CC3=CC=CC=C3)[N+](=O)[O-]
• IUPAC Name: (4-benzylpiperazin-1-yl)-(4-methoxy-3-nitrophenyl)methanone
• InChIKey: XQTYQBWHSBETCU-UHFFFAOYSA-N
• INCHI: 1S/C19H21N3O4/c1-26-18-8-7-16(13-17(18)22(24)25)19(23)21-11-9-20(10-12-21)14-15-5-3-2-4-6-15/h2-8,13H,9-12,14H2,1H3
• Molecular Weight: 355.4

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrophenyl ethers
• Alternative Parents: Benzamides Methoxyanilines Anisoles Benzoyl derivatives Benzylamines Methoxybenzenes Nitroaromatic compounds Phenoxy compounds Phenylmethylamines N-alkylpiperazines Aralkylamines Alkyl aryl ethers Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Azacyclic compounds Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrophenyl ether - Methoxyaniline - Benzoic acid or derivatives - Benzamide - Phenylmethylamine - Phenol ether - Methoxybenzene - Benzylamine - Benzoyl - Phenoxy compound - Anisole - Nitroaromatic compound - N-alkylpiperazine - Aralkylamine - Alkyl aryl ether - 1,4-diazinane - Piperazine - Tertiary carboxylic acid amide - Amino acid or derivatives - Carboxamide group - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organoheterocyclic compound - Azacycle - Carboxylic acid derivative - Ether - Organic oxoazanium - Amine - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrophenyl ethers. These are aromatic compounds containing a nitrobenzene moiety that carries an ether group on the benzene ring.
• 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: 355.400 g/mol
• XLogP3: 2.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 355.153 Da
• Monoisotopic Mass: 355.153 Da
• Topological Polar Surface Area: 78.600 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 482.000
• 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