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Molecule
Entinostat
CAS: 209783-80-2 · C21H20N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 209783-80-2
- Molecular Formula
- C21H20N4O3
- Molecular Mass
- 376.42 g/mol
Identifiers
CAS Registry Number
209783-80-2
SMILES
Nc1ccccc1NC(=O)c1ccc(CN=C(O)OCc2cccnc2)cc1
InChI Key
INVTYAOGFAGBOE-UHFFFAOYSA-N
InChI
InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26)
Names and Synonyms
- Entinostat Synonym
- Carbamic acid, N-[[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-, 3-pyridinylmethyl ester Synonym
- Carbamic acid, [[4-[[(2-aminophenyl)amino]carbonyl]phenyl]methyl]-, 3-pyridinylmethyl ester Synonym
- MS 275 Synonym
- MS 27-275 Synonym
- MS 275-27 Synonym
- SNDX 275 Synonym
- Entinostat Synonym
- (Pyridin-3-yl)methyl 4-(2-aminophenylcarbamoyl)benzylcarbamate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 376.42 g/mol | CAS Common Chemistry |
| 376.4160000000001 g/mol | RDKit | |
| 376.416 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Entinostat | CAS Common Chemistry |
| Canonical SMILES | O=C(OCC=1C=NC=CC1)NCC2=CC=C(C=C2)C(=O)NC=3C=CC=CC3N | CAS Common Chemistry |
| InChI | InChI=1S/C21H20N4O3/c22-18-5-1-2-6-19(18)25-20(26)17-9-7-15(8-10-17)13-24-21(27)28-14-16-4-3-11-23-12-16/h1-12H,13-14,22H2,(H,24,27)(H,25,26) | CAS Common Chemistry |
| InChI Key | InChIKey=INVTYAOGFAGBOE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159-160 °C | CAS Common Chemistry |
| Name | Entinostat | CAS Common Chemistry |
| Heavy Atom Count | 28 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 109.83 Ų | RDKit |
| 109.3 Ų | chempirical lib | |
| LogP | 3.5469000000000017 | RDKit |
| 3.5469 | RDKit | |
| Molar Refractivity | 108.04339999999999 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0952 | RDKit |
| 0.1 | chempirical lib | |
| Exact Mass | 376.1535405 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 376.42 g/mol. Edit any field — others recompute live.
