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Fipexide
CAS: 34161-24-5 | C20H21ClN2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
34161-24-5
Molecular Formula:
C20H21ClN2O4
Molecular Mass:
388.85 g/mol
Names and Synonyms:
Fipexide
Ethanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)-
Piperazine, 1-[(p-chlorophenoxy)acetyl]-4-piperonyl-
Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenoxy)acetyl]-
1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone
p-Chlorophenoxyacetylpiperonylpiperazide
Fipexide
1-(2-[4-Chlorophenoxy]acetyl)-4-(3,4-methylenedioxybenzyl)piperazine
Identifiers:
SMILES:
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChI:
InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2
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 |
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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 | 388.85 g/mol | CAS Common Chemistry |
| 388.85100000000017 g/mol | RDKit | |
| 388.11898483199997 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCN(CC2=CC=C3OCOC3=C2)CC1)COC4=CC=C(Cl)C=C4 | CAS Common Chemistry |
| InChI | InChI=1S/C20H21ClN2O4/c21-16-2-4-17(5-3-16)25-13-20(24)23-9-7-22(8-10-23)12-15-1-6-18-19(11-15)27-14-26-18/h1-6,11H,7-10,12-14H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BFUJHVVEMMWLHC-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Fipexide | CAS Common Chemistry |
| Heavy Atom Count | 27 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 51.24000000000001 Ų | RDKit |
| LogP | 2.791900000000001 | RDKit |
| Molar Refractivity | 101.36900000000004 | RDKit |
