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Molecule
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
Identifiers
CAS Registry Number
59338-93-1
SMILES
C=CCN1CCCC1CN=C(O)c1cc2[nH]nnc2cc1OC
InChI Key
KSEYRUGYKHXGFW-UHFFFAOYSA-N
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)
Names and Synonyms
- Alizapride Synonym
- 1H-Benzotriazole-5-carboxamide, 6-methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]- Synonym
- 1H-Benzotriazole-5-carboxamide, 6-methoxy-N-[[1-(2-propenyl)-2-pyrrolidinyl]methyl]- Synonym
- 6-Methoxy-N-[[1-(2-propen-1-yl)-2-pyrrolidinyl]methyl]-1H-benzotriazole-5-carboxamide Synonym
- Alizapride Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 315.38 g/mol | CAS Common Chemistry |
| 315.3770000000001 g/mol | RDKit | |
| 315.377 g/mol | RDKit | |
| 316.385 g/mol | chempirical lib | |
| 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 |
| 81.55 Ų | chempirical lib | |
| LogP | 1.9215 | RDKit |
| Molar Refractivity | 89.26550000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| Exact Mass | 315.169524912 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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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.
External Resources
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MW = 315.38 g/mol. Edit any field — others recompute live.
