SDF/Mol File of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide (C18H24N4O)
Identification of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide Chemical Compound
Chemical Formula | C18H24N4O |
---|---|
Molecular Weight | 312.40936 g/mol |
IUPAC Name | 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide |
SMILES String | CN(C)C(CNC(=O)c1cccnc1N(C)C)c2ccccc2 |
InChI | InChI=1S/C18H24N4O/c1-21(2)16(14-9-6-5-7-10-14)13-20-18(23)15-11-8-12-19-17(15)22(3)4/h5-12,16H,13H2,1-4H3,(H,20,23) |
InChIKey | PVXGOFRSFVHNJZ-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide 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 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide 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 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide Molecule
-
Chemical structure of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide is available in chemical structure page of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
-
Molecular weight of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide
The molecular weight of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide is available in molecular weight page of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide, 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 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide
The chemical formula of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide is given in chemical formula page of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide, 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 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide is:
InChI=1S/C18H24N4O/c1-21(2)16(14-9-6-5-7-10-14)13-20-18(23)15-11-8-12-19-17(15)22(3)4/h5-12,16H,13H2,1-4H3,(H,20,23)
It can provide a standard way to encode the molecular information of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide 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 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide is:
InChIKey=PVXGOFRSFVHNJZ-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide, but it needs to be linked to the full InChI to get back to the original structure of the 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide since the full standard InChI cannot be reconstructed from the InChIKey.
-
Other names (synonyms) or registry numbers of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide
The 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide including the registry numbers are listed below, if available:
None available.
2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide Identification Summary Frequently Asked Questions (FAQs)
What’s the 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide formula? |
---|
C18H24N4O |
How many atoms and what elements are included in the 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide molecule? |
47 atom(s) - 24 Hydrogen atom(s), 18 Carbon atom(s), 4 Nitrogen atom(s), and 1 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide structure? |
48 bond(s) - 24 non-H bond(s), 13 multiple bond(s), 6 rotatable bond(s), 1 double bond(s), 12 aromatic bond(s), 2 six-membered ring(s), 1 secondary amide(s) (aromatic), 1 tertiary amine(s) (aliphatic), 1 tertiary amine(s) (aromatic), and 1 Pyridine(s) |
What’s the 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide’s molar mass? |
312.40936 g/mol |
What’s the SMILES structure of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide? |
CN(C)C(CNC(=O)c1cccnc1N(C)C)c2ccccc2 |
What’s the InChI code of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide? |
InChI=1S/C18H24N4O/c1-21(2)16(14-9-6-5-7-10-14)13-20-18(23)15-11-8-12-19-17(15)22(3)4/h5-12,16H,13H2,1-4H3,(H,20,23) |
What’s the InChIKey format of 2-(dimethylamino)-N-[2-(dimethylamino)-2-phenylethyl]pyridine-3-carboxamide? |
PVXGOFRSFVHNJZ-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).