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Molecule
Maropitant
CAS: 147116-67-4 · C32H40N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 147116-67-4
- Molecular Formula
- C32H40N2O
- Molecular Mass
- 468.69 g/mol
Identifiers
CAS Registry Number
147116-67-4
SMILES
COc1ccc(C(C)(C)C)cc1CN[C@H]1C2CCN(CC2)[C@H]1C(c1ccccc1)c1ccccc1
InChI Key
OMPCVMLFFSQFIX-CONSDPRKSA-N
InChI
InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1
Names and Synonyms
- Maropitant Common Name
- 1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1,1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-, (2S,3S)- Synonym
- 1-Azabicyclo[2.2.2]octan-3-amine, N-[[5-(1,1-dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-, (2S-cis)- Synonym
- (2S,3S)-N-[[5-(1,1-Dimethylethyl)-2-methoxyphenyl]methyl]-2-(diphenylmethyl)-1-azabicyclo[2.2.2]octan-3-amine Synonym
- Maropitant Synonym
- (2S,3S)-2-Benzhydryl-N-(5-tert-butyl-2-methoxybenzyl)quinuclidin-3-amine Synonym
- Prevomax Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 468.69 g/mol | CAS Common Chemistry |
| 468.6850000000002 g/mol | RDKit | |
| 468.685 g/mol | RDKit | |
| Canonical SMILES | O(C1=CC=C(C=C1CNC2C(N3CCC2CC3)C(C=4C=CC=CC4)C=5C=CC=CC5)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C32H40N2O/c1-32(2,3)27-15-16-28(35-4)26(21-27)22-33-30-25-17-19-34(20-18-25)31(30)29(23-11-7-5-8-12-23)24-13-9-6-10-14-24/h5-16,21,25,29-31,33H,17-20,22H2,1-4H3/t30-,31-/m0/s1 | CAS Common Chemistry |
| InChI Key | InChIKey=OMPCVMLFFSQFIX-CONSDPRKSA-N | CAS Common Chemistry |
| Name | Maropitant | CAS Common Chemistry |
| Heavy Atom Count | 35 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 24.5 Ų | RDKit |
| 24.27 Ų | chempirical lib | |
| LogP | 6.377200000000007 | RDKit |
| 6.3772 | RDKit | |
| Molar Refractivity | 145.1336999999998 cm³/mol | RDKit |
| Ring Count | 6 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4375 | RDKit |
| 0.44 | chempirical lib | |
| Exact Mass | 468.31406389999995 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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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 = 468.69 g/mol. Edit any field — others recompute live.
