Record Information |
---|
Version | 1.0 |
---|
Created at | 2022-09-10 06:52:26 UTC |
---|
Updated at | 2022-09-10 06:52:26 UTC |
---|
NP-MRD ID | NP0296959 |
---|
Secondary Accession Numbers | None |
---|
Natural Product Identification |
---|
Common Name | n-{1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl}carboximidic acid |
---|
Description | N-{1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl}carboximidic acid belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. n-{1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl}carboximidic acid is found in Bursatella leachii. N-{1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl}carboximidic acid is an extremely weak basic (essentially neutral) compound (based on its pKa). |
---|
Structure | OCC(NC=O)C(O)C1=CC=C(OCCC#N)C=C1 InChI=1S/C13H16N2O4/c14-6-1-7-19-11-4-2-10(3-5-11)13(18)12(8-16)15-9-17/h2-5,9,12-13,16,18H,1,7-8H2,(H,15,17) |
---|
Synonyms | Value | Source |
---|
N-{1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl}carboximidate | Generator |
|
---|
Chemical Formula | C13H16N2O4 |
---|
Average Mass | 264.2810 Da |
---|
Monoisotopic Mass | 264.11101 Da |
---|
IUPAC Name | N-{1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl}formamide |
---|
Traditional Name | N-{1-[4-(2-cyanoethoxy)phenyl]-1,3-dihydroxypropan-2-yl}formamide |
---|
CAS Registry Number | Not Available |
---|
SMILES | OCC(NC=O)C(O)C1=CC=C(OCCC#N)C=C1 |
---|
InChI Identifier | InChI=1S/C13H16N2O4/c14-6-1-7-19-11-4-2-10(3-5-11)13(18)12(8-16)15-9-17/h2-5,9,12-13,16,18H,1,7-8H2,(H,15,17) |
---|
InChI Key | JJOCQIWGYDLOEN-UHFFFAOYSA-N |
---|
Experimental Spectra |
---|
|
| Not Available | Predicted Spectra |
---|
|
| Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
---|
1D NMR | 13C NMR Spectrum (1D, 25 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| Chemical Shift Submissions |
---|
|
| Not Available | Species |
---|
Species of Origin | |
---|
Chemical Taxonomy |
---|
Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
---|
Kingdom | Organic compounds |
---|
Super Class | Benzenoids |
---|
Class | Phenol ethers |
---|
Sub Class | Not Available |
---|
Direct Parent | Phenol ethers |
---|
Alternative Parents | |
---|
Substituents | - Phenoxy compound
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- Carboxamide group
- Secondary carboxylic acid amide
- Secondary alcohol
- Carboxylic acid derivative
- Ether
- Carbonitrile
- Nitrile
- Alcohol
- Organooxygen compound
- Organonitrogen compound
- Primary alcohol
- Aromatic alcohol
- Hydrocarbon derivative
- Organic oxide
- Cyanide
- Carbonyl group
- Organic oxygen compound
- Organic nitrogen compound
- Aromatic homomonocyclic compound
|
---|
Molecular Framework | Aromatic homomonocyclic compounds |
---|
External Descriptors | Not Available |
---|
Physical Properties |
---|
State | Not Available |
---|
Experimental Properties | Property | Value | Reference |
---|
Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
|
---|
Predicted Properties | |
---|