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Molecule
Bilastine
CAS: 202189-78-4 · C28H37N3O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 202189-78-4
- Molecular Formula
- C28H37N3O3
- Molecular Mass
- 463.62 g/mol
Identifiers
CAS Registry Number
202189-78-4
SMILES
CCOCCn1c(C2CCN(CCc3ccc(C(C)(C)C(=O)O)cc3)CC2)nc2ccccc21
InChI Key
ACCMWZWAEFYUGZ-UHFFFAOYSA-N
InChI
InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33)
Names and Synonyms
- Bilastine Synonym
- Benzeneacetic acid, 4-[2-[4-[1-(2-ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-α,α-dimethyl- Synonym
- 4-[2-[4-[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl]-α,α-dimethylbenzeneacetic acid Synonym
- Bilastine Synonym
- 2-[-4-(2-[4-[1-(2-Ethoxyethyl)-1H-benzimidazol-2-yl]-1-piperidinyl]ethyl)phenyl]-2-methylpropanoic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 463.62 g/mol | CAS Common Chemistry |
| 463.62200000000024 g/mol | RDKit | |
| 463.622 g/mol | RDKit | |
| 464.63 g/mol | chempirical lib | |
| Canonical SMILES | O=C(O)C(C1=CC=C(C=C1)CCN2CCC(C3=NC=4C=CC=CC4N3CCOCC)CC2)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C28H37N3O3/c1-4-34-20-19-31-25-8-6-5-7-24(25)29-26(31)22-14-17-30(18-15-22)16-13-21-9-11-23(12-10-21)28(2,3)27(32)33/h5-12,22H,4,13-20H2,1-3H3,(H,32,33) | CAS Common Chemistry |
| InChI Key | InChIKey=ACCMWZWAEFYUGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Bilastine | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 10 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 67.59 Ų | RDKit |
| 73.9 Ų | chempirical lib | |
| LogP | 4.857100000000004 | RDKit |
| 4.8571 | RDKit | |
| Molar Refractivity | 135.44879999999995 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| 0.54 | chempirical lib | |
| Exact Mass | 463.28349204399996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 463.62 g/mol. Edit any field — others recompute live.
