SDF/Mol File of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide (C24H25NO4)
Identification of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide Chemical Compound
Chemical Formula | C24H25NO4 |
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Molecular Weight | 391.4596 g/mol |
IUPAC Name | N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide |
SMILES String | COc1cccc(c1)C(O)CN(C)C(=O)COc2ccc(cc2)c3ccccc3 |
InChI | InChI=1S/C24H25NO4/c1-25(16-23(26)20-9-6-10-22(15-20)28-2)24(27)17-29-21-13-11-19(12-14-21)18-7-4-3-5-8-18/h3-15,23,26H,16-17H2,1-2H3 |
InChIKey | CMJJMNYNZVXMSC-UHFFFAOYSA-N |
Structure Data File (SDF/MOL File) Description
The structure data file (SDF/MOL File) of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide 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 N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide 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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- InChIKey: LFQSCWFLJHTTHZ-UHFFFAOYSA-N
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Additional Information for Identifying N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide Molecule
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Chemical structure of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide
By visualizing the structure data file (SDF/MOL File) above, the chemical structure image of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide is available in chemical structure page of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide, 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 N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide
The molecular weight of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide is available in molecular weight page of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide, 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 N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide
The chemical formula of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide is given in chemical formula page of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide, 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 N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide
An alternative way of expressing structural information in text format is InChI. The full standard InChI of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide is:
InChI=1S/C24H25NO4/c1-25(16-23(26)20-9-6-10-22(15-20)28-2)24(27)17-29-21-13-11-19(12-14-21)18-7-4-3-5-8-18/h3-15,23,26H,16-17H2,1-2H3
It can provide a standard way to encode the molecular information of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide 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 N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide is:
InChIKey=CMJJMNYNZVXMSC-UHFFFAOYSA-N
The InChIKey may allow easier web searches for N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide, but it needs to be linked to the full InChI to get back to the original structure of the N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide since the full standard InChI cannot be reconstructed from the InChIKey.
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Other names (synonyms) or registry numbers of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide
The N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide compound may be named differently depending on the various situations of industrial applications. Other names (synonyms) of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide including the registry numbers are listed below, if available:
None available.
N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide Identification Summary Frequently Asked Questions (FAQs)
What’s the N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide formula? |
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C24H25NO4 |
How many atoms and what elements are included in the N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide molecule? |
54 atom(s) - 25 Hydrogen atom(s), 24 Carbon atom(s), 1 Nitrogen atom(s), and 4 Oxygen atom(s) |
How many chemical bonds and what kind of bonds are in the N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide structure? |
56 bond(s) - 31 non-H bond(s), 19 multiple bond(s), 8 rotatable bond(s), 1 double bond(s), 18 aromatic bond(s), 3 six-membered ring(s), 1 tertiary amide(s) (aliphatic), 1 hydroxyl group(s), 1 secondary alcohol(s), and 2 ether(s) (aromatic) |
What’s the N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide’s molar mass? |
391.4596 g/mol |
What’s the SMILES structure of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide? |
COc1cccc(c1)C(O)CN(C)C(=O)COc2ccc(cc2)c3ccccc3 |
What’s the InChI code of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide? |
InChI=1S/C24H25NO4/c1-25(16-23(26)20-9-6-10-22(15-20)28-2)24(27)17-29-21-13-11-19(12-14-21)18-7-4-3-5-8-18/h3-15,23,26H,16-17H2,1-2H3 |
What’s the InChIKey format of N-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-N-methyl-2-(4-phenylphenoxy)acetamide? |
CMJJMNYNZVXMSC-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).