3-(3-(4-(2-methoxyphenyl)piperazin-1-yl)-3-oxopropyl)quinazoline-2,4(1H,3H)-dione , CAS No.896372-77-3

CAS: 896372-77-3 Cat. No.: M1242142 Molecular Weight: 408.4

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: COC1=CC=CC=C1N2CCN(CC2)C(=O)CCN3C(=O)C4=CC=CC=C4NC3=O
• IUPAC Name: 3-[3-[4-(2-methoxyphenyl)piperazin-1-yl]-3-oxopropyl]-1H-quinazoline-2,4-dione
• InChIKey: DWODXAREIANFOY-UHFFFAOYSA-N
• INCHI: 1S/C22H24N4O4/c1-30-19-9-5-4-8-18(19)24-12-14-25(15-13-24)20(27)10-11-26-21(28)16-6-2-3-7-17(16)23-22(26)29/h2-9H,10-15H2,1H3,(H,23,29)
• Molecular Weight: 408.4

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 Quinazolines Aminophenyl ethers Methoxyanilines Anisoles Dialkylarylamines Phenoxy compounds Methoxybenzenes Alkyl aryl ethers Pyrimidones Heteroaromatic compounds Tertiary carboxylic acid amides Vinylogous amides Lactams Ureas Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperazine - N-arylpiperazine - Quinazoline - Aminophenyl ether - Methoxyaniline - Anisole - Phenol ether - Phenoxy compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Pyrimidone - Benzenoid - Pyrimidine - Monocyclic benzene moiety - Vinylogous amide - Heteroaromatic compound - Tertiary carboxylic acid amide - Urea - Tertiary amine - Amino acid or derivatives - Carboxamide group - Lactam - Azacycle - Carboxylic acid derivative - Ether - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Amine - Organic oxide - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Aromatic heteropolycyclic 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

Chemical and Physical Properties

• Molecular Weight: 408.400 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 408.18 Da
• Monoisotopic Mass: 408.18 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 649.000
• 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