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Abexinostat
CAS: 783355-60-2 | C21H23N3O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
783355-60-2
Molecular Formula:
C21H23N3O5
Molecular Mass:
397.43 g/mol
Names and Synonyms:
Abexinostat
2-Benzofurancarboxamide, 3-[(dimethylamino)methyl]-N-[2-[4-[(hydroxyamino)carbonyl]phenoxy]ethyl]-
3-[(Dimethylamino)methyl]-N-[2-[4-[(hydroxyamino)carbonyl]phenoxy]ethyl]-2-benzofurancarboxamide
CRA 024781
PCI 24781
CRA 24781
Abexinostat
3-[(Dimethylamino)methyl]-N-[2-[4-(hydroxycarbamoyl)phenoxy]ethyl]-1-benzofuran-2-carboxamide
THM-I 94
BRD K12867552
Identifiers:
SMILES:
CN(C)Cc1c(C(O)=NCCOc2ccc(C(=O)NO)cc2)oc2ccccc12
InChI:
InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25)
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 | 397.43 g/mol | CAS Common Chemistry |
| 397.43100000000004 g/mol | RDKit | |
| 397.16377083599997 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Abexinostat | CAS Common Chemistry |
| Canonical SMILES | O=C(NO)C1=CC=C(OCCNC(=O)C=2OC=3C=CC=CC3C2CN(C)C)C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C21H23N3O5/c1-24(2)13-17-16-5-3-4-6-18(16)29-19(17)21(26)22-11-12-28-15-9-7-14(8-10-15)20(25)23-27/h3-10,27H,11-13H2,1-2H3,(H,22,26)(H,23,25) | CAS Common Chemistry |
| InChI Key | InChIKey=MAUCONCHVWBMHK-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Abexinostat | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 8 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 107.53 Ų | RDKit |
| LogP | 2.9970000000000008 | RDKit |
| Molar Refractivity | 108.82750000000003 | RDKit |
