SDF/Mol File of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione (C21H32FN3O2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione Molecule

• Chemical structure of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione is available in chemical structure page of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.

• Molecular weight of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione

  The molecular weight of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione is available in molecular weight page of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.

• Chemical formula of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione

  The chemical formula of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione is given in chemical formula page of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.

• InChI (IUPAC International Chemical Identifier) information of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione is:

  InChI=1S/C21H32FN3O2/c1-16-14-24(15-17(2)25(16)13-12-23(3)4)21(27)7-5-6-20(26)18-8-10-19(22)11-9-18/h8-11,16-17H,5-7,12-15H2,1-4H3

  It can provide a standard way to encode the molecular information of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione to facilitate the search for the compound information in databases and on the web.

  The condensed, 27 character standard InChIKey (hashed version of the full standard InChI) of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione is:

  InChIKey=YFNLXEUBQQUEJJ-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione, but it needs to be linked to the full InChI to get back to the original structure of the 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione

  The 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione including the registry numbers are listed below, if available:

  
  
  None available.

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1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione Identification Summary Frequently Asked Questions (FAQs)

What’s the 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione formula?
C21H32FN3O2
How many atoms and what elements are included in the 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione molecule?
59 atom(s) - 32 Hydrogen atom(s), 21 Carbon atom(s), 3 Nitrogen atom(s), 2 Oxygen atom(s), and 1 Fluorine atom(s)
How many chemical bonds and what kind of bonds are in the 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione structure?
60 bond(s) - 28 non-H bond(s), 8 multiple bond(s), 8 rotatable bond(s), 2 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 tertiary amide(s) (aliphatic), 1 ketone(s) (aromatic), and 2 tertiary amine(s) (aliphatic)
What’s the 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione’s molar mass?
377.496083 g/mol
What’s the SMILES structure of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione?
CC1CN(CC(C)N1CCN(C)C)C(=O)CCCC(=O)c2ccc(F)cc2
What’s the InChI code of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione?
InChI=1S/C21H32FN3O2/c1-16-14-24(15-17(2)25(16)13-12-23(3)4)21(27)7-5-6-20(26)18-8-10-19(22)11-9-18/h8-11,16-17H,5-7,12-15H2,1-4H3
What’s the InChIKey format of 1-{4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl}-5-(4-fluorophenyl)pentane-1,5-dione?
YFNLXEUBQQUEJJ-UHFFFAOYSA-N

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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).