Dalcotidine , CAS No.120958-90-9

CAS: 120958-90-9 Cat. No.: D1058137 PubChem CID: 129319

Storage

Room temperature

Specifications

보관 조건

Room temperature

작업 유형

INHIBITOR

이름과 식별자

• 정식 스마일: CCNC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2
• IUPAC Name: 1-ethyl-3-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]urea
• InChIKey: SVCQBXMFONNZHX-UHFFFAOYSA-N
• INCHI: 1S/C18H29N3O2/c1-2-19-18(22)20-10-7-13-23-17-9-6-8-16(14-17)15-21-11-4-3-5-12-21/h6,8-9,14H,2-5,7,10-13,15H2,1H3,(H2,19,20,22)
• 이성체 SMILES: CCNC(=O)NCCCOC1=CC=CC(=C1)CN2CCCCC2
• 대체 CAS: 120958-90-9
• PubChem CID: 129319
• MeSH 용어: KU 1257;KU-1257;N-ethyl-N'-(3-(3-(piperidinomethyl)phenoxy)propyl)urea

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Phenylmethylamines Phenoxy compounds Phenol ethers Benzylamines Aralkylamines Alkyl aryl ethers Ureas Trialkylamines Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - Phenoxy compound - Benzylamine - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Carbonic acid derivative - Urea - Tertiary aliphatic amine - Tertiary amine - Ether - Azacycle - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organooxygen compound - Amine - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.
• 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

화학 및 물리적 특성

• 분자량: 319.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 319.226 Da
• Monoisotopic Mass: 319.226 Da
• Topological Polar Surface Area: 53.600 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 332.000
• 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