Structure & Deep Data of Benalaxyl-M (C20H23NO3)
Identification of Benalaxyl-M Chemical Compound
Chemical Formula | C20H23NO3 |
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Molecular Weight | 325.40152 g/mol |
IUPAC Name | methyl (2R)-2-[N-(2,6-dimethylphenyl)-2-phenylacetamido]propanoate |
SMILES String | COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C |
InChI | InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 |
InChIKey | CJPQIRJHIZUAQP-MRXNPFEDSA-N |
Chemical Structure Description
A chemical structure of a molecule includes the arrangement of atoms and the chemical bonds that hold the atoms together. The Benalaxyl-M molecule contains a total of 48 bond(s). There are 25 non-H bond(s), 14 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ester(s) (aliphatic), and 1 tertiary amide(s) (aliphatic). Images of the chemical structure of Benalaxyl-M are given below:
The 2D chemical structure image of Benalaxyl-M is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of Benalaxyl-M are implied to be located at the corner(s) and hydrogen atoms attached to carbon atoms are not indicated – each carbon atom is considered to be associated with enough hydrogen atoms to provide the carbon atom with four bonds.
The 3D chemical structure image of Benalaxyl-M is based on the ball-and-stick model which displays both the three-dimensional position of the atoms and the bonds between them. The radius of the spheres is therefore smaller than the rod lengths in order to provide a clearer view of the atoms and bonds throughout the chemical structure model of Benalaxyl-M. Download structure data file (SDF/MOL) file of this compound.
chemical table area
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of Benalaxyl-M is provided here.
The Benalaxyl-M molecule shown in the visualization screen can be rotated interactively by keep clicking and moving the mouse button. Mouse wheel zoom is available as well – the size of the Benalaxyl-M molecule can be increased or decreased by scrolling the mouse wheel.
The information of the atoms, bonds, connectivity and coordinates included in the chemical structure of Benalaxyl-M can easily be identified by this visualization. By right-clicking the visualization screen, various other options are available including the visualization of van der Waals surface and exporting to an image file.
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Additional Information for Identifying Benalaxyl-M Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of Benalaxyl-M
The SMILES string of Benalaxyl-M is COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the Benalaxyl-M.
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Structure Data File (SDF/MOL File) of Benalaxyl-M
The structure data file (SDF/MOL File) of Benalaxyl-M is available for download in the SDF page of Benalaxyl-M, which provides the information about the atoms, bonds, connectivity and coordinates of Benalaxyl-M. The Benalaxyl-M structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of Benalaxyl-M
The molecular formula of Benalaxyl-M is available in chemical formula page of Benalaxyl-M, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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Molecular weight of Benalaxyl-M
The molecular weight of Benalaxyl-M is available in molecular weight page of Benalaxyl-M, which is calculated as the sum of the atomic weights of each constituent element multiplied by the number of atoms of that element in the molecular formula.
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Other names (synonyms) or registry numbers of Benalaxyl-M
The Benalaxyl-M compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of Benalaxyl-M including the various registry numbers, if available:
- 1135441-58-5
- N-(2,6-Dimethylphenyl)-N-(phenylacetyl)-D-alanine methyl ester
- methyl N-(2,6-dimethylphenyl)-N-(phenylacetyl)-D-alaninate
- methyl N-(phenylacetyl)-N-(2,6-xylyl)-D-alaninate
- Benalaxyl-M, PESTANAL(R), analytical standard
- K2I4VH4B65
- Capri
- Benalaxyl-M [ISO]
- methyl (2R)-2-(2,6-dimethyl-N-(2-phenylacetyl)anilino)propanoate
- IR 6141
- (R)-Methyl 2-(N-(2,6-dimethylphenyl)-2-phenylacetamido)propanoate
- (-)-R-Benalaxyl
- D-Benalaxyl
- Kiralaxyl
- 98243-83-5
- Benalaxyl-M
Benalaxyl-M Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of Benalaxyl-M? |
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C20H23NO3 |
How many atoms and what are the elements included the Benalaxyl-M molecule? |
47 atom(s) - 23 Hydrogen atom(s), 20 Carbon atom(s), 1 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the Benalaxyl-M structure? |
48 bond(s) - 25 non-H bond(s), 14 multiple bond(s), 6 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 ester(s) (aliphatic), and 1 tertiary amide(s) (aliphatic) |
What’s the Benalaxyl-M’s molecular weight? |
325.40152 g/mol |
What’s the SMILES code of Benalaxyl-M? |
COC(=O)C(C)N(C(=O)Cc1ccccc1)c2c(C)cccc2C |
What’s the InChI string of Benalaxyl-M? |
InChI=1S/C20H23NO3/c1-14-9-8-10-15(2)19(14)21(16(3)20(23)24-4)18(22)13-17-11-6-5-7-12-17/h5-12,16H,13H2,1-4H3/t16-/m1/s1 |
What’s the InChIKey code of Benalaxyl-M? |
CJPQIRJHIZUAQP-MRXNPFEDSA-N |
110
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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).