Structure & Deep Data of 4-Hydroxy Fenspiride (C15H20N2O3)
Identification of 4-Hydroxy Fenspiride Chemical Compound
Chemical Formula | C15H20N2O3 |
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Molecular Weight | 276.3309 g/mol |
IUPAC Name | 8-[2-(4-hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decan-2-one |
SMILES String | Oc3ccc(CCN1CCC2(CC1)CNC(=O)O2)cc3 |
InChI | InChI=1S/C15H20N2O3/c18-13-3-1-12(2-4-13)5-8-17-9-6-15(7-10-17)11-16-14(19)20-15/h1-4,18H,5-11H2,(H,16,19) |
InChIKey | OEAIHLLOOXOFHW-UHFFFAOYSA-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 4-Hydroxy Fenspiride molecule contains a total of 42 bond(s). There are 22 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 (thio-) carbamate(s) (aliphatic), 1 tertiary amine(s) (aliphatic), and 1 aromatic hydroxyl(s). Images of the chemical structure of 4-Hydroxy Fenspiride are given below:
The 2D chemical structure image of 4-Hydroxy Fenspiride is also called skeletal formula, which is the standard notation for organic molecules. The carbon atoms in the chemical structure of 4-Hydroxy Fenspiride 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 4-Hydroxy Fenspiride 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 4-Hydroxy Fenspiride. Download structure data file (SDF/MOL) file of this compound.
Interactive 3D Visualization
For a better understanding of the chemical structure, an interactive 3D visualization of 4-Hydroxy Fenspiride is provided here.
The 4-Hydroxy Fenspiride 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 4-Hydroxy Fenspiride 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 4-Hydroxy Fenspiride 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 4-Hydroxy Fenspiride Molecule
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SMILES (Simplified Molecular-Input Line-Entry System) string of 4-Hydroxy Fenspiride
The SMILES string of 4-Hydroxy Fenspiride is Oc3ccc(CCN1CCC2(CC1)CNC(=O)O2)cc3, which can be can be imported by most molecule editors for conversion back into two-dimensional drawings or three-dimensional models of the 4-Hydroxy Fenspiride.
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Structure Data File (SDF/MOL File) of 4-Hydroxy Fenspiride
The structure data file (SDF/MOL File) of 4-Hydroxy Fenspiride is available for download in the SDF page of 4-Hydroxy Fenspiride, which provides the information about the atoms, bonds, connectivity and coordinates of 4-Hydroxy Fenspiride. The 4-Hydroxy Fenspiride structure data file can be imported to most of the cheminformatics software systems and applications.
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Chemical formula of 4-Hydroxy Fenspiride
The molecular formula of 4-Hydroxy Fenspiride is available in chemical formula page of 4-Hydroxy Fenspiride, 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 4-Hydroxy Fenspiride
The molecular weight of 4-Hydroxy Fenspiride is available in molecular weight page of 4-Hydroxy Fenspiride, 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 4-Hydroxy Fenspiride
The 4-Hydroxy Fenspiride compound may be called differently depending on the various different situations of industrial applications. Below are the list of the other names (synonyms) of 4-Hydroxy Fenspiride including the various registry numbers, if available:
- 8-[2-(4-Hydroxyphenyl)ethyl]-1-oxa-3,8-diazaspiro[4.5]decane-2-one
- 441781-25-5
- 4-Hydroxy Fenspiride
4-Hydroxy Fenspiride Identification Summary Frequently Asked Questions (FAQs)
What’s the chemical formula of 4-Hydroxy Fenspiride? |
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C15H20N2O3 |
How many atoms and what are the elements included the 4-Hydroxy Fenspiride molecule? |
40 atom(s) - 20 Hydrogen atom(s), 15 Carbon atom(s), 2 Nitrogen atom(s), and 3 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are included the 4-Hydroxy Fenspiride structure? |
42 bond(s) - 22 non-H bond(s), 7 multiple bond(s), 3 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 five-membered ring(s), 2 six-membered ring(s), 1 (thio-) carbamate(s) (aliphatic), 1 tertiary amine(s) (aliphatic), and 1 aromatic hydroxyl(s) |
What’s the 4-Hydroxy Fenspiride’s molecular weight? |
276.3309 g/mol |
What’s the SMILES code of 4-Hydroxy Fenspiride? |
Oc3ccc(CCN1CCC2(CC1)CNC(=O)O2)cc3 |
What’s the InChI string of 4-Hydroxy Fenspiride? |
InChI=1S/C15H20N2O3/c18-13-3-1-12(2-4-13)5-8-17-9-6-15(7-10-17)11-16-14(19)20-15/h1-4,18H,5-11H2,(H,16,19) |
What’s the InChIKey code of 4-Hydroxy Fenspiride? |
OEAIHLLOOXOFHW-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).