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

Chemical Formula of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea (C21H26N4O2)

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

2D chemical structure image of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea
Chemical Formula C21H26N4O2
Molecular Weight 366.45674 g/mol
IUPAC Name 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea
SMILES String CC(C)CCNC(=O)Nc3ccc2CCCN(C(=O)c1cccnc1)c2c3
InChI 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)
InChIKey WFAXHIWWTNQHPS-UHFFFAOYSA-N

Chemical Formula Description

The 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea molecule contains a total of 53 atom(s). There are 26 Hydrogen atom(s), 21 Carbon atom(s), 4 Nitrogen atom(s) and 2 Oxygen atom(s). A chemical formula of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea can therefore be written as:

C21H26N4O2

The chemical formula of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea shown above is based on the molecular formula indicating the numbers of each type of atom in a molecule without structural information, which is different from the empirical formula which provides the numerical proportions of atoms of each type.

The above chemical formula is the basis of stoichiometry in chemical equations, i.e., the calculation of relative quantities of reactants and products in chemical reactions. The law of conservation of mass dictates that the quantity of each element given in the chemical formula does not change in a chemical reaction. Thus, each side of the chemical equation must represent the same quantity of any particular element based on the chemical formula.

Ball-and-stick model of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea
Ball-and-stick model of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea

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


  • InChI (IUPAC International Chemical Identifier) information of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea

    The molecular chemical formulas lack structural information. An alternative textual expression including the structural information 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 have different names depending on the various different situations of industrial applications. The list of the 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 is given below, if available:



    None available.


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 chemical formula of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea?
C21H26N4O2
How many atoms and what are they in the 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea structure?
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 are they 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 molecular weight of 3-(3-methylbutyl)-1-{1-[(pyridin-3-yl)carbonyl]-1,2,3,4-tetrahydroquinolin-7-yl}urea?
366.45674 g/mol
What’s the SMILES string 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 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 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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