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Molecule
Loperamide
CAS: 53179-11-6 · C29H33ClN2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 53179-11-6
- Molecular Formula
- C29H33ClN2O2
- Molecular Mass
- 477.05 g/mol
Identifiers
CAS Registry Number
53179-11-6
SMILES
CN(C)C(=O)C(CCN1CCC(O)(c2ccc(Cl)cc2)CC1)(c1ccccc1)c1ccccc1
InChI Key
RDOIQAHITMMDAJ-UHFFFAOYSA-N
InChI
InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3
Names and Synonyms
- Loperamide Synonym
- 1-Piperidinebutanamide, 4-(4-chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl- Synonym
- 4-(4-Chlorophenyl)-4-hydroxy-N,N-dimethyl-α,α-diphenyl-1-piperidinebutanamide Synonym
- Loperamide Synonym
- ADL 2-1294 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 477.05 g/mol | CAS Common Chemistry |
| 477.0480000000002 g/mol | RDKit | |
| 477.048 g/mol | RDKit | |
| 477.045 g/mol | chempirical lib | |
| Canonical SMILES | O=C(N(C)C)C(C=1C=CC=CC1)(C=2C=CC=CC2)CCN3CCC(O)(C4=CC=C(Cl)C=C4)CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RDOIQAHITMMDAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Loperamide | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 43.78 Ų | RDKit |
| 43.32 Ų | chempirical lib | |
| LogP | 5.088000000000005 | RDKit |
| 5.088 | RDKit | |
| Molar Refractivity | 137.99779999999987 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3448 | RDKit |
| 0.34 | chempirical lib | |
| Exact Mass | 476.223055976 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 |
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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 = 477.05 g/mol. Edit any field — others recompute live.
