SDF/Mol File of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide (C24H31N3O2)
Identification of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide Chemical Compound
Chemical Formula | C24H31N3O2 |
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Molecular Weight | 393.52184 g/mol |
IUPAC Name | 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide |
SMILES String | CC(C)N1CCN(CC1)c3ccc(NC(=O)CCC(=O)c2ccc(C)cc2)cc3 |
InChI | InChI=1S/C24H31N3O2/c1-18(2)26-14-16-27(17-15-26)22-10-8-21(9-11-22)25-24(29)13-12-23(28)20-6-4-19(3)5-7-20/h4-11,18H,12-17H2,1-3H3,(H,25,29) |
InChIKey | FBSOEGMXGBOUDP-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide 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 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide 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.
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Additional Information for Identifying 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide Molecule
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Chemical structure of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide is available in chemical structure page of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide, which specifies the molecular geometry, i.e., the spatial arrangement of atoms and the chemical bonds that hold the atoms together.
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Molecular weight of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide
The molecular weight of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide is available in molecular weight page of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide, which is calculated as the sum of the atomic masses of each constituent element multiplied by the number of atoms of that element.
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Chemical formula of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide
The chemical formula of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide is given in chemical formula page of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide, which identifies each constituent element by its chemical symbol and indicates the proportionate number of atoms of each element.
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InChI (IUPAC International Chemical Identifier) information of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide is:
InChI=1S/C24H31N3O2/c1-18(2)26-14-16-27(17-15-26)22-10-8-21(9-11-22)25-24(29)13-12-23(28)20-6-4-19(3)5-7-20/h4-11,18H,12-17H2,1-3H3,(H,25,29)
It can provide a standard way to encode the molecular information of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide 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 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide is:
InChIKey=FBSOEGMXGBOUDP-UHFFFAOYSA-N
The InChIKey may allow easier web searches for 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide, but it needs to be linked to the full InChI to get back to the original structure of the 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide
The 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide including the registry numbers are listed below, if available:
None available.
4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide Identification Summary Frequently Asked Questions (FAQs)
What’s the 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide formula? |
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C24H31N3O2 |
How many atoms and what elements are included in the 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide molecule? |
60 atom(s) - 31 Hydrogen atom(s), 24 Carbon atom(s), 3 Nitrogen atom(s), and 2 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide structure? |
62 bond(s) - 31 non-H bond(s), 14 multiple bond(s), 7 rotatable bond(s), 2 double bond(s), 12 aromatic bond(s), 3 six-membered ring(s), 1 secondary amide(s) (aliphatic), 1 ketone(s) (aromatic), 1 tertiary amine(s) (aliphatic), and 1 tertiary amine(s) (aromatic) |
What’s the 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide’s molar mass? |
393.52184 g/mol |
What’s the SMILES structure of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide? |
CC(C)N1CCN(CC1)c3ccc(NC(=O)CCC(=O)c2ccc(C)cc2)cc3 |
What’s the InChI code of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide? |
InChI=1S/C24H31N3O2/c1-18(2)26-14-16-27(17-15-26)22-10-8-21(9-11-22)25-24(29)13-12-23(28)20-6-4-19(3)5-7-20/h4-11,18H,12-17H2,1-3H3,(H,25,29) |
What’s the InChIKey format of 4-(4-methylphenyl)-4-oxo-N-{4-[4-(propan-2-yl)piperazin-1-yl]phenyl}butanamide? |
FBSOEGMXGBOUDP-UHFFFAOYSA-N |
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Source: Chemical Compounds Deep Data Source (CCDDS; https://www.molinstincts.com) based on 41 patented QSQN and QN
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commercialized into Mol-Instincts database and ChemRTP, ChemEssen, Inc (2024).