SDF/Mol File of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea (C20H34N4O2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea Molecule

• Chemical structure of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea is available in chemical structure page of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea, 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-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea

  The molecular weight of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea is available in molecular weight page of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea, 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-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea

  The chemical formula of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea is given in chemical formula page of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea, 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-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea is:

  InChI=1S/C20H34N4O2/c1-16(2)9-10-21-20(25)22-15-19(24-13-11-23(3)12-14-24)17-5-7-18(26-4)8-6-17/h5-8,16,19H,9-15H2,1-4H3,(H2,21,22,25)

  It can provide a standard way to encode the molecular information of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea 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-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea is:

  InChIKey=FBQIIBYRIOVUEK-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea, but it needs to be linked to the full InChI to get back to the original structure of the 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea

  The 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea including the registry numbers are listed below, if available:

  
  
  None available.

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1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea Identification Summary Frequently Asked Questions (FAQs)

What’s the 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea formula?
C20H34N4O2
How many atoms and what elements are included in the 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea molecule?
60 atom(s) - 34 Hydrogen atom(s), 20 Carbon atom(s), 4 Nitrogen atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea structure?
61 bond(s) - 27 non-H bond(s), 7 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 2 six-membered ring(s), 1 urea (-thio) derivative(s), 2 tertiary amine(s) (aliphatic), and 1 ether(s) (aromatic)
What’s the 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea’s molar mass?
362.50956 g/mol
What’s the SMILES structure of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea?
COc1ccc(cc1)C(CNC(=O)NCCC(C)C)N2CCN(C)CC2
What’s the InChI code of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea?
InChI=1S/C20H34N4O2/c1-16(2)9-10-21-20(25)22-15-19(24-13-11-23(3)12-14-24)17-5-7-18(26-4)8-6-17/h5-8,16,19H,9-15H2,1-4H3,(H2,21,22,25)
What’s the InChIKey format of 1-[2-(4-methoxyphenyl)-2-(4-methylpiperazin-1-yl)ethyl]-3-(3-methylbutyl)urea?
FBQIIBYRIOVUEK-UHFFFAOYSA-N

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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN technology
commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).