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Molecule
Naftopidil
CAS: 57149-07-2 · C24H28N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 57149-07-2
- Molecular Formula
- C24H28N2O3
- Molecular Mass
- 392.50 g/mol
Identifiers
CAS Registry Number
57149-07-2
SMILES
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
InChI Key
HRRBJVNMSRJFHQ-UHFFFAOYSA-N
InChI
InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3
Names and Synonyms
- Naftopidil Synonym
- 1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]- Synonym
- 4-(2-Methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-1-piperazineethanol Synonym
- Naftopidil Synonym
- (±)-Naftopidil Synonym
- Naftopil Synonym
- 3-[4-(2-Methoxyphenyl)piperazinyl]-1-naphthyloxypropan-2-ol Synonym
- Avishot Synonym
- Flivas Synonym
- KT 611 Synonym
- 1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol Synonym
- 1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3-(naphthalen-1-yloxy)-propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 392.50 g/mol | CAS Common Chemistry |
| 392.4990000000001 g/mol | RDKit | |
| 392.499 g/mol | RDKit | |
| Canonical SMILES | OC(COC1=CC=CC=2C=CC=CC12)CN3CCN(C=4C=CC=CC4OC)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H28N2O3/c1-28-24-11-5-4-10-22(24)26-15-13-25(14-16-26)17-20(27)18-29-23-12-6-8-19-7-2-3-9-21(19)23/h2-12,20,27H,13-18H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HRRBJVNMSRJFHQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-126 °C | CAS Common Chemistry |
| Name | Naftopidil | CAS Common Chemistry |
| Heavy Atom Count | 29 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 45.17 Ų | RDKit |
| 44.71 Ų | chempirical lib | |
| LogP | 3.410300000000002 | RDKit |
| 3.4103 | RDKit | |
| Molar Refractivity | 117.09680000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 392.209992756 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 392.50 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C24H28N2O3.
