N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine , CAS No.N668335

CAS: N668335 Cat. No.: N668335 Molecular Weight: 326.4 PubChem CID: 616691

Synonyms

CBMicro_002888 | Cambridge id 6221964 | Oprea1_170073 | LIMYVGPNCAUDCT-UHFFFAOYSA-N | N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine | SMSF0017759 | BDBM50223304 | STK109442 | AKOS000288835 | CB04544 | BIM-0003009.P001 | 2-nitro-N-phenethyl-5-(

Storage

Room temperature

Specifications

Synonyms

CBMicro_002888 | Cambridge id 6221964 | Oprea1_170073 | LIMYVGPNCAUDCT-UHFFFAOYSA-N | N-(2-nitro-5-piperazin-1-ylphenyl)-N-(2-phenylethyl)amine | SMSF0017759 | BDBM50223304 | STK109442 | AKOS000288835 | CB04544 | BIM-0003009.P001 | 2-nitro-N-phenethyl-5-(

Storage

Room temperature

Product Properties

• ALogP: 3.7

Names and Identifiers

• Canonical Smiles: C1CN(CCN1)C2=CC(=C(C=C2)[N+](=O)[O-])NCCC3=CC=CC=C3
• IUPAC Name: 2-nitro-N-(2-phenylethyl)-5-piperazin-1-ylaniline
• InChIKey: LIMYVGPNCAUDCT-UHFFFAOYSA-N
• INCHI: 1S/C18H22N4O2/c23-22(24)18-7-6-16(21-12-10-19-11-13-21)14-17(18)20-9-8-15-4-2-1-3-5-15/h1-7,14,19-20H,8-13H2
• Isomeric SMILES: C1CN(CCN1)C2=CC(=C(C=C2)[N+](=O)[O-])NCCC3=CC=CC=C3
• PubChem CID: 616691
• Molecular Weight: 326.4

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 Phenethylamines Nitrobenzenes Phenylalkylamines Aniline and substituted anilines Nitroaromatic compounds Dialkylarylamines Secondary alkylarylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Dialkylamines Hydrocarbon derivatives Organic oxides Organic zwitterions Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Phenethylamine - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Phenylalkylamine - Aniline or substituted anilines - Dialkylarylamine - Secondary aliphatic/aromatic amine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Organic nitro compound - C-nitro compound - Tertiary amine - Azacycle - Secondary amine - Organic oxoazanium - Organic 1,3-dipolar compound - Secondary aliphatic amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic zwitterion - Amine - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - 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

Associated Targets(Human)

HTR6 Tchem 5-hydroxytryptamine receptor 6 (1 Activities)

Discover Target: HTR6

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 326.400 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 326.174 Da
• Monoisotopic Mass: 326.174 Da
• Topological Polar Surface Area: 73.100 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 389.000
• 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