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Molecule
Fominoben
CAS: 18053-31-1 · C21H24ClN3O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 18053-31-1
- Molecular Formula
- C21H24ClN3O3
- Molecular Mass
- 401.89 g/mol
Identifiers
CAS Registry Number
18053-31-1
SMILES
CN(CC(=O)N1CCOCC1)Cc1c(Cl)cccc1N=C(O)c1ccccc1
InChI Key
KSNNEUZOAFRTDS-UHFFFAOYSA-N
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)
Names and Synonyms
- Fominoben Synonym
- Benzamide, N-[3-chloro-2-[[methyl[2-(4-morpholinyl)-2-oxoethyl]amino]methyl]phenyl]- Synonym
- o-Benzotoluidide, 3′-chloro-α-[methyl[(morpholinocarbonyl)methyl]amino]- Synonym
- N-[3-Chloro-2-[[methyl[2-(4-morpholinyl)-2-oxoethyl]amino]methyl]phenyl]benzamide Synonym
- N-(2-Benzoylamino-6-chlorobenzyl)-N-methylglycine morpholide Synonym
- Fominoben Synonym
- 3′-Chloro-α-[methyl[(morpholinocarbonyl)methyl]amino]-o-benzotoluidide Synonym
- 3′-Chloro-β-[N-methyl-N-[(morpholinocarbonyl)methyl]aminomethyl]benzanilide Synonym
- Terion Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 401.89 g/mol | CAS Common Chemistry |
| 401.89400000000006 g/mol | RDKit | |
| 401.894 g/mol | RDKit | |
| 401.891 g/mol | chempirical lib | |
| 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 |
| 64.91 Ų | chempirical lib | |
| LogP | 3.2669000000000015 | RDKit |
| 3.2669 | RDKit | |
| 3.58 | chempirical lib | |
| Molar Refractivity | 110.45280000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 401.150619308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
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MW = 401.89 g/mol. Edit any field — others recompute live.
