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Molecule
Pracinostat
CAS: 929016-96-6 · C20H30N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 929016-96-6
- Molecular Formula
- C20H30N4O2
- Molecular Mass
- 358.49 g/mol
Identifiers
CAS Registry Number
929016-96-6
SMILES
CCCCc1nc2cc(/C=C/C(O)=NO)ccc2n1CCN(CC)CC
InChI Key
JHDKZFFAIZKUCU-ZRDIBKRKSA-N
InChI
InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+
Names and Synonyms
- Pracinostat Synonym
- 2-Propenamide, 3-[2-butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl]-N-hydroxy-, (2E)- Synonym
- (2E)-3-[2-Butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl]-N-hydroxy-2-propenamide Synonym
- SB 939 Synonym
- (E)-3-[2-Butyl-1-(2-diethylaminoethyl)-1H-benzimidazol-5-yl]-N-hydroxy-2-propenamide Synonym
- Pracinostat Synonym
- (2E)-3-[2-Butyl-1-[2-(diethylamino)ethyl]-1H-benzimidazol-5-yl]-N-hydroxyacrylamide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 358.49 g/mol | CAS Common Chemistry |
| 358.4860000000002 g/mol | RDKit | |
| 358.486 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Pracinostat | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=1C=CC2=C(N=C(N2CCN(CC)CC)CCCC)C1)NO | CAS Common Chemistry |
| InChI | InChI=1S/C20H30N4O2/c1-4-7-8-19-21-17-15-16(10-12-20(25)22-26)9-11-18(17)24(19)14-13-23(5-2)6-3/h9-12,15,26H,4-8,13-14H2,1-3H3,(H,22,25)/b12-10+ | CAS Common Chemistry |
| InChI Key | InChIKey=JHDKZFFAIZKUCU-ZRDIBKRKSA-N | CAS Common Chemistry |
| Name | Pracinostat | CAS Common Chemistry |
| Heavy Atom Count | 26 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 73.88000000000001 Ų | RDKit |
| 73.88 Ų | RDKit | |
| 71.2 Ų | chempirical lib | |
| LogP | 4.079600000000004 | RDKit |
| 4.0796 | RDKit | |
| Molar Refractivity | 107.01730000000006 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 358.2368762 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| 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 = 358.49 g/mol. Edit any field — others recompute live.
