1-{3-[(4-Chlorobenzyl)amino]-4-nitrophenyl}-4-methylpiperazine , CAS No.C668867

CAS: C668867 Cat. No.: C668867 Molecular Weight: 360.8

Synonyms

1-{3-[(4-chlorobenzyl)amino]-4-nitrophenyl}-4-methylpiperazine | CBMicro_002840 | Oprea1_352622 | SMSF0018085 | BDBM50223293 | N-[(4-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline | STK148651 | AKOS000424210 | CB04814 | CCG-339213 | BIM-00

Storage

Room temperature

Specifications

Synonyms

1-{3-[(4-chlorobenzyl)amino]-4-nitrophenyl}-4-methylpiperazine | CBMicro_002840 | Oprea1_352622 | SMSF0018085 | BDBM50223293 | N-[(4-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline | STK148651 | AKOS000424210 | CB04814 | CCG-339213 | BIM-00

Storage

Room temperature

Product Properties

• ALogP: 4.3

Names and Identifiers

• Canonical Smiles: CN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])NCC3=CC=C(C=C3)Cl
• IUPAC Name: N-[(4-chlorophenyl)methyl]-5-(4-methylpiperazin-1-yl)-2-nitroaniline
• InChIKey: MDKRJVYHNBQWOY-UHFFFAOYSA-N
• INCHI: 1S/C18H21ClN4O2/c1-21-8-10-22(11-9-21)16-6-7-18(23(24)25)17(12-16)20-13-14-2-4-15(19)5-3-14/h2-7,12,20H,8-11,13H2,1H3
• Isomeric SMILES: CN1CCN(CC1)C2=CC(=C(C=C2)[N+](=O)[O-])NCC3=CC=C(C=C3)Cl
• Molecular Weight: 360.8
• Reaxy-Rn: 11267455
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11267455&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Phenylmethylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzamines
• Alternative Parents: N-arylpiperazines Phenylpiperazines Nitrobenzenes Aniline and substituted anilines Benzylamines Dialkylarylamines Nitroaromatic compounds Phenylalkylamines Secondary alkylarylamines N-methylpiperazines Chlorobenzenes Aryl chlorides Trialkylamines Organic oxoazanium compounds Azacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Hydrocarbon derivatives Organic salts Organic zwitterions Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylbenzamine - Phenylpiperazine - N-arylpiperazine - Nitrobenzene - Benzylamine - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Phenylalkylamine - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Secondary aliphatic/aromatic amine - N-methylpiperazine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Piperazine - Aryl chloride - Aryl halide - Organic nitro compound - C-nitro compound - Tertiary amine - Tertiary aliphatic amine - Secondary amine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organohalogen compound - Organic oxygen compound - Amine - Organochloride - Organonitrogen compound - Organic oxide - Hydrocarbon derivative - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzamines. These are aromatic compounds consisting of a benzyl group that is N-linked to a benzamine.
• 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: 360.800 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 360.135 Da
• Monoisotopic Mass: 360.135 Da
• Topological Polar Surface Area: 64.300 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 431.000
• 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