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Molecule
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
Identifiers
CAS Registry Number
34161-24-5
SMILES
O=C(COc1ccc(Cl)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChI Key
BFUJHVVEMMWLHC-UHFFFAOYSA-N
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
Names and Synonyms
- Fipexide Synonym
- Ethanone, 1-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)- Synonym
- Piperazine, 1-[(p-chlorophenoxy)acetyl]-4-piperonyl- Synonym
- Piperazine, 1-(1,3-benzodioxol-5-ylmethyl)-4-[(4-chlorophenoxy)acetyl]- Synonym
- 1-[4-(1,3-Benzodioxol-5-ylmethyl)-1-piperazinyl]-2-(4-chlorophenoxy)ethanone Synonym
- p-Chlorophenoxyacetylpiperonylpiperazide Synonym
- Fipexide Synonym
- 1-(2-[4-Chlorophenoxy]acetyl)-4-(3,4-methylenedioxybenzyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 388.85 g/mol | CAS Common Chemistry |
| 388.85100000000017 g/mol | RDKit | |
| 388.851 g/mol | RDKit | |
| 388.848 g/mol | chempirical lib | |
| 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 |
| 51.24 Ų | RDKit | |
| 50.78 Ų | chempirical lib | |
| LogP | 2.791900000000001 | RDKit |
| 2.7919 | RDKit | |
| Molar Refractivity | 101.36900000000004 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.35 | RDKit |
| Exact Mass | 388.11898483199997 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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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.
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MW = 388.85 g/mol. Edit any field — others recompute live.
