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Fominoben
CAS: 18053-31-1 | C21H24ClN3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
18053-31-1
Molecular Formula:
C21H24ClN3O3
Molecular Mass:
401.89 g/mol
Names and Synonyms:
Fominoben
Benzamide, N-[3-chloro-2-[[methyl[2-(4-morpholinyl)-2-oxoethyl]amino]methyl]phenyl]-
o-Benzotoluidide, 3′-chloro-α-[methyl[(morpholinocarbonyl)methyl]amino]-
N-[3-Chloro-2-[[methyl[2-(4-morpholinyl)-2-oxoethyl]amino]methyl]phenyl]benzamide
N-(2-Benzoylamino-6-chlorobenzyl)-N-methylglycine morpholide
Fominoben
3′-Chloro-α-[methyl[(morpholinocarbonyl)methyl]amino]-o-benzotoluidide
3′-Chloro-β-[N-methyl-N-[(morpholinocarbonyl)methyl]aminomethyl]benzanilide
Terion
Identifiers:
SMILES:
CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1N=C(O)c1ccccc1
InChI:
InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27)
Key Properties
Melting Point
122.75 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.89 g/mol | CAS Common Chemistry |
| 401.89400000000006 g/mol | RDKit | |
| 401.150619308 g/mol | RDKit | |
| Canonical SMILES | O=C(NC=1C=CC=C(Cl)C1CN(C)CC(=O)N2CCOCC2)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C21H24ClN3O3/c1-24(15-20(26)25-10-12-28-13-11-25)14-17-18(22)8-5-9-19(17)23-21(27)16-6-3-2-4-7-16/h2-9H,10-15H2,1H3,(H,23,27) | CAS Common Chemistry |
| InChI Key | InChIKey=KSNNEUZOAFRTDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 122.75 °C | CAS Common Chemistry |
| Name | Fominoben | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 65.37 Ų | RDKit |
| LogP | 3.2669000000000015 | RDKit |
| Molar Refractivity | 110.45280000000004 | RDKit |
