SDF/Mol File of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione (C19H27ClN2O3)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione Molecule

• Chemical structure of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is available in chemical structure page of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-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-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

  The molecular weight of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is available in molecular weight page of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-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-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

  The chemical formula of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is given in chemical formula page of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-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-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is:

  InChI=1S/C19H27ClN2O3/c1-14-12-21(13-15(2)22(14)10-11-25-3)19(24)9-8-18(23)16-4-6-17(20)7-5-16/h4-7,14-15H,8-13H2,1-3H3

  It can provide a standard way to encode the molecular information of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-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-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is:

  InChIKey=QEJWVGDPXMWZLI-UHFFFAOYSA-N

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

• Other names (synonyms) or registry numbers of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

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

  
  
  None available.

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1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione Identification Summary Frequently Asked Questions (FAQs)

What’s the 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione formula?
C19H27ClN2O3
How many atoms and what elements are included in the 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione molecule?
52 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 2 Nitrogen atom(s), 3 Oxygen atom(s), and 1 Chlorine atom(s)
How many chemical bonds and what kind of bonds are in the 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione structure?
53 bond(s) - 26 non-H bond(s), 8 multiple bond(s), 7 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), 1 tertiary amine(s) (aliphatic), and 1 ether(s) (aliphatic)
What’s the 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione’s molar mass?
366.88228 g/mol
What’s the SMILES structure of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
COCCN1C(C)CN(CC1C)C(=O)CCC(=O)c2ccc(Cl)cc2
What’s the InChI code of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
InChI=1S/C19H27ClN2O3/c1-14-12-21(13-15(2)22(14)10-11-25-3)19(24)9-8-18(23)16-4-6-17(20)7-5-16/h4-7,14-15H,8-13H2,1-3H3
What’s the InChIKey format of 1-(4-chlorophenyl)-4-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
QEJWVGDPXMWZLI-UHFFFAOYSA-N

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