SDF/Mol File of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one (C19H27NO2)
Identification of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one Chemical Compound
Chemical Formula | C19H27NO2 |
---|---|
Molecular Weight | 301.42318 g/mol |
IUPAC Name | 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one |
SMILES String | CC1COCC(C)N1C(=O)CC(C2CC2)c3ccc(C)cc3 |
InChI | InChI=1S/C19H27NO2/c1-13-4-6-16(7-5-13)18(17-8-9-17)10-19(21)20-14(2)11-22-12-15(20)3/h4-7,14-15,17-18H,8-12H2,1-3H3 |
InChIKey | LRJFNKYSIFIGDN-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one is available for download. Click the link below to start downloading.
Download structure data file (SDF/MOL File)
The structure data file (SDF/MOL File) contains the information about the atoms, bonds, connectivity and coordinates of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one molecule. It starts with a header block, followed by "connection table’, which describes the structural relationships and properties of the atoms.
The structure data file (SDF/MOL File) available above can be imported to most of the chemistry-related software packages, performing further scientific analysis. Most of the computational software and visualization program require the structural information of the target molecule, and the above structure data file (SDF/MOL File) can be a good option.
Search Another SDF·MOL File
Enter another compound to search for SDF·MOL file:
Input example for Ethanol:
- Name: ethanol
- CAS #: 64-17-5
- Formula: C2H5OH
- Smiles: CCO
- InChI: InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3
- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
Deep Data Application Examples
Our Deep Data encompasses property data, spectral data, quantum chemical data, and molecular descriptor data for a wide range of chemical compounds. It features more than 2,100 high-quality datasets per single chemical compound, totaling over 8 billion datasets for 4.1+ million chemical compounds. Below are some application examples that may interest you:
- Thermophysical Property Datafile (IK-Cape File) for Process Simulators, e.g., Aspen Plus
- Free Radicals Thermodynamic Data for Oxidation, Combustion, and Thermal Cracking Kinetics
- Quantum Tools for IR Spectra Interpretation
- Instant Access to Molecular Orbitals
- Faster Quantum Calculations with Pre-Computed Results
- Chemical Big Data for Artificial Intelligence (AI) Developments
- Quantum Descriptors for QSAR·QSPR Modeling
- Deep Data Application Overview
Additional Information for Identifying 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one Molecule
-
Chemical structure of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one is available in chemical structure page of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one, 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-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one
The molecular weight of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one is available in molecular weight page of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one, 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-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one
The chemical formula of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one is given in chemical formula page of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one, 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-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one is:
InChI=1S/C19H27NO2/c1-13-4-6-16(7-5-13)18(17-8-9-17)10-19(21)20-14(2)11-22-12-15(20)3/h4-7,14-15,17-18H,8-12H2,1-3H3
It can provide a standard way to encode the molecular information of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one 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-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one is:
InChIKey=LRJFNKYSIFIGDN-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one, but it needs to be linked to the full InChI to get back to the original structure of the 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one
The 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one including the registry numbers are listed below, if available:
None available.
3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one Identification Summary Frequently Asked Questions (FAQs)
What’s the 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one formula? |
---|
C19H27NO2 |
How many atoms and what elements are included in the 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one molecule? |
49 atom(s) - 27 Hydrogen atom(s), 19 Carbon atom(s), 1 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one structure? |
51 bond(s) - 24 non-H bond(s), 7 multiple bond(s), 4 rotatable bond(s), 1 double bond(s), 6 aromatic bond(s), 1 three-membered ring(s), 2 six-membered ring(s), 1 tertiary amide(s) (aliphatic), and 1 ether(s) (aliphatic) |
What’s the 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one’s molar mass? |
301.42318 g/mol |
What’s the SMILES structure of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one? |
CC1COCC(C)N1C(=O)CC(C2CC2)c3ccc(C)cc3 |
What’s the InChI code of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one? |
InChI=1S/C19H27NO2/c1-13-4-6-16(7-5-13)18(17-8-9-17)10-19(21)20-14(2)11-22-12-15(20)3/h4-7,14-15,17-18H,8-12H2,1-3H3 |
What’s the InChIKey format of 3-cyclopropyl-1-(3,5-dimethylmorpholin-4-yl)-3-(4-methylphenyl)propan-1-one? |
LRJFNKYSIFIGDN-UHFFFAOYSA-N |
32
The contents of this page can freely be shared if cited as follows:
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).