Benzamide, N-(3,4-dimethoxyphenyl)-N-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-4-nitro- , CAS No.113241-09-1

CAS: 113241-09-1 Cat. No.: B668355 Molecular Weight: 537.6

Synonyms

BRL-32872 free base | UMV604ENM8 | Brl-32872 | UNII-UMV604ENM8 | Benzamide, N-(3,4-dimethoxyphenyl)-N-(3-((2-(3,4-dimethoxyphenyl)ethyl)methylamino)propyl)-4-nitro- | N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobe

Storage

Room temperature

Specifications

Synonyms

BRL-32872 free base | UMV604ENM8 | Brl-32872 | UNII-UMV604ENM8 | Benzamide, N-(3, 4-dimethoxyphenyl)-N-(3-((2-(3, 4-dimethoxyphenyl)ethyl)methylamino)propyl)-4-nitro- | N-(3, 4-dimethoxyphenyl)-N-[3-[2-(3, 4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobe

Storage

Room temperature

Product Properties

• ALogP: 5

Names and Identifiers

• Canonical Smiles: CN(CCCN(C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCC3=CC(=C(C=C3)OC)OC
• IUPAC Name: N-(3,4-dimethoxyphenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-nitrobenzamide
• InChIKey: ADAGRLDCCJAKFP-UHFFFAOYSA-N
• INCHI: 1S/C29H35N3O7/c1-30(18-15-21-7-13-25(36-2)27(19-21)38-4)16-6-17-31(24-12-14-26(37-3)28(20-24)39-5)29(33)22-8-10-23(11-9-22)32(34)35/h7-14,19-20H,6,15-18H2,1-5H3
• Isomeric SMILES: CN(CCCN(C1=CC(=C(C=C1)OC)OC)C(=O)C2=CC=C(C=C2)[N+](=O)[O-])CCC3=CC(=C(C=C3)OC)OC
• Molecular Weight: 537.6
• Reaxy-Rn: 8172603
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8172603&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Anilides
        • Level5 Aromatic anilides
          • Level6 Benzanilides

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Aromatic anilides
• Direct Parent: Benzanilides
• Alternative Parents: Dimethoxybenzenes Benzamides Methoxyanilines Nitrobenzenes Phenethylamines Anisoles Benzoyl derivatives Nitroaromatic compounds Phenoxy compounds Alkyl aryl ethers Aralkylamines Tertiary carboxylic acid amides Amino acids and derivatives Trialkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Hydrocarbon derivatives Organic oxides Organopnictogen compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzanilide - O-dimethoxybenzene - Dimethoxybenzene - Benzamide - Benzoic acid or derivatives - Nitrobenzene - Methoxyaniline - Phenethylamine - Phenoxy compound - Nitroaromatic compound - Anisole - Benzoyl - Methoxybenzene - Phenol ether - Alkyl aryl ether - Aralkylamine - Tertiary carboxylic acid amide - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Carboxamide group - Organic nitro compound - C-nitro compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic oxoazanium - Ether - Carboxylic acid derivative - Organic nitrogen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
• 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)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (1 Activities)

Discover Target: KCNH2

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 537.600 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 13
• Exact Mass: 537.248 Da
• Monoisotopic Mass: 537.248 Da
• Topological Polar Surface Area: 106.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 743.000
• 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