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Alizapride
CAS: 59338-93-1 | C16H21N5O2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
59338-93-1
Molecular Formula:
C16H21N5O2
Molecular Mass:
315.38 g/mol
Names and Synonyms:
Alizapride
1H-Benzotriazole-5-carboxamide, 6-methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-
1H-Benzotriazole-5-carboxamide, 6-methoxy-N-[[1-(2-propenyl)-2-pyrrolidinyl]methyl]-
6-Methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-1H-benzotriazole-5-carboxamide
Alizapride
Identifiers:
SMILES:
C=CCN1CCCC1CN=C(O)c1cc2[nH]nnc2cc1OC
InChI:
InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20)
Key Properties
Melting Point
139 °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 | 315.38 g/mol | CAS Common Chemistry |
| 315.3770000000001 g/mol | RDKit | |
| 315.169524912 g/mol | RDKit | |
| Canonical SMILES | O=C(NCC1N(CC=C)CCC1)C2=CC=3N=NNC3C=C2OC | CAS Common Chemistry |
| InChI | InChI=1S/C16H21N5O2/c1-3-6-21-7-4-5-11(21)10-17-16(22)12-8-13-14(19-20-18-13)9-15(12)23-2/h3,8-9,11H,1,4-7,10H2,2H3,(H,17,22)(H,18,19,20) | CAS Common Chemistry |
| InChI Key | InChIKey=KSEYRUGYKHXGFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 139 °C | CAS Common Chemistry |
| Name | Alizapride | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 86.63 Ų | RDKit |
| LogP | 1.9215 | RDKit |
| Molar Refractivity | 89.26550000000006 | RDKit |
