SDF/Mol File of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea (C21H26N4O2)

Structure Data File (SDF/MOL File) Description

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Additional Information for Identifying 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea Molecule

• Chemical structure of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea

  By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea is available in chemical structure page of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}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 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea

  The molecular weight of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea is available in molecular weight page of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}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 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea

  The chemical formula of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea is given in chemical formula page of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}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 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea

  An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea is:

  InChI=1S/C21H26N4O2/c1-15(2)9-11-23-21(27)24-18-8-7-16-6-4-12-25(19(16)13-18)20(26)17-5-3-10-22-14-17/h3,5,7-8,10,13-15H,4,6,9,11-12H2,1-2H3,(H2,23,24,27)

  It can provide a standard way to encode the molecular information of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}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 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea is:

  InChIKey=WFAXHIWWTNQHPS-UHFFFAOYSA-N

  The InChIKey may allow easier web searches for 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea, but it needs to be linked to the full InChI to get back to the original structure of the 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea since the full standard InChI cannot be reconstructed from the InChIKey.

• Other names (synonyms) or registry numbers of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea

  The 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea including the registry numbers are listed below, if available:

  
  
  None available.

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3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea Identification Summary Frequently Asked Questions (FAQs)

What’s the 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea formula?
C21H26N4O2
How many atoms and what elements are included in the 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea molecule?
53 atom(s) - 26 Hydrogen atom(s), 21 Carbon atom(s), 4 Nitrogen atom(s), and 2 Oxygen atom(s)
How many chemical bonds and what kind of bonds are in the 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea structure?
55 bond(s) - 29 non-H bond(s), 14 multiple bond(s), 5 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 ten-membered ring(s), 1 tertiary amide(s) (aromatic), 1 urea (-thio) derivative(s), and 1 Pyridine(s)
What’s the 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea’s molar mass?
366.45674 g/mol
What’s the SMILES structure of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea?
CC(C)CCNC(=O)Nc3ccc2CCCN(C(=O)c1cccnc1)c2c3
What’s the InChI code of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea?
InChI=1S/C21H26N4O2/c1-15(2)9-11-23-21(27)24-18-8-7-16-6-4-12-25(19(16)13-18)20(26)17-5-3-10-22-14-17/h3,5,7-8,10,13-15H,4,6,9,11-12H2,1-2H3,(H2,23,24,27)
What’s the InChIKey format of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea?
WFAXHIWWTNQHPS-UHFFFAOYSA-N

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