Bavisant (dihydrochloride) , CAS No.929622-09-3

CAS: 929622-09-3 Cat. No.: B1289281 PubChem CID: 66712477

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Action Type

ANTAGONIST

Names and Identifiers

• Canonical Smiles: C1CC1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCOCC4.Cl.Cl
• IUPAC Name: (4-cyclopropylpiperazin-1-yl)-[4-(morpholin-4-ylmethyl)phenyl]methanone;dihydrochloride
• InChIKey: PBVFXCXXVLBYKF-UHFFFAOYSA-N
• INCHI: 1S/C19H27N3O2.2ClH/c23-19(22-9-7-21(8-10-22)18-5-6-18)17-3-1-16(2-4-17)15-20-11-13-24-14-12-20;;/h1-4,18H,5-15H2;2*1H
• Isomeric SMILES: C1CC1N2CCN(CC2)C(=O)C3=CC=C(C=C3)CN4CCOCC4.Cl.Cl
• Alternate CAS: 929622-09-3
• PubChem CID: 66712477

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzamides
• Alternative Parents: Phenylmethylamines Benzylamines Benzoyl derivatives N-alkylpiperazines Aralkylamines Morpholines Tertiary carboxylic acid amides Trialkylamines Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzamide - Benzoyl - Benzylamine - Phenylmethylamine - N-alkylpiperazine - Aralkylamine - 1,4-diazinane - Morpholine - Oxazinane - Piperazine - Tertiary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Tertiary amine - Tertiary aliphatic amine - Organoheterocyclic compound - Azacycle - Ether - Dialkyl ether - Carboxylic acid derivative - Oxacycle - Organooxygen compound - Organonitrogen compound - Hydrochloride - Organic oxide - Organic oxygen compound - Hydrocarbon derivative - Amine - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzamides. These are organic compounds containing a carboxamido substituent attached to a 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: 402.400 g/mol
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 401.164 Da
• Monoisotopic Mass: 401.164 Da
• Topological Polar Surface Area: 36.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 418.000
• 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: 3

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