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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
Names and Synonyms:
Naftopidil
1-Piperazineethanol, 4-(2-methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-
4-(2-Methoxyphenyl)-α-[(1-naphthalenyloxy)methyl]-1-piperazineethanol
Naftopidil
(±)-Naftopidil
Naftopil
3-[4-(2-Methoxyphenyl)piperazinyl]-1-naphthyloxypropan-2-ol
Avishot
Flivas
KT 611
1-[4-(2-Methoxyphenyl)piperazin-1-yl]-3-naphthalen-1-yloxypropan-2-ol
1-[4-(2-Methoxy-phenyl)-piperazin-1-yl]-3-(naphthalen-1-yloxy)-propan-2-ol
Identifiers:
SMILES:
COc1ccccc1N1CCN(CC(O)COc2cccc3ccccc23)CC1
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
Key Properties
Melting Point
125-126 °C
CAS Common Chemistry
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 | 392.50 g/mol | CAS Common Chemistry |
| 392.4990000000001 g/mol | RDKit | |
| 392.209992756 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 |
| LogP | 3.410300000000002 | RDKit |
| Molar Refractivity | 117.09680000000004 | RDKit |
