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Molecule
Mozavaptan
CAS: 137975-06-5 · C27H29N3O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 137975-06-5
- Molecular Formula
- C27H29N3O2
- Molecular Mass
- 427.55 g/mol
Identifiers
CAS Registry Number
137975-06-5
SMILES
Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(N(C)C)c3ccccc32)cc1
InChI Key
WRNXUQJJCIZICJ-UHFFFAOYSA-N
InChI
InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31)
Names and Synonyms
- Mozavaptan Synonym
- Benzamide, N-[4-[[5-(dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methyl- Synonym
- 1H-1-Benzazepine, benzamide deriv. Synonym
- N-[4-[[5-(Dimethylamino)-2,3,4,5-tetrahydro-1H-1-benzazepin-1-yl]carbonyl]phenyl]-2-methylbenzamide Synonym
- OPC 31260 Synonym
- Mozavaptan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 427.55 g/mol | CAS Common Chemistry |
| 427.5480000000001 g/mol | RDKit | |
| 427.548 g/mol | RDKit | |
| Canonical SMILES | O=C(NC1=CC=C(C=C1)C(=O)N2C=3C=CC=CC3C(N(C)C)CCC2)C=4C=CC=CC4C | CAS Common Chemistry |
| InChI | InChI=1S/C27H29N3O2/c1-19-9-4-5-10-22(19)26(31)28-21-16-14-20(15-17-21)27(32)30-18-8-13-24(29(2)3)23-11-6-7-12-25(23)30/h4-7,9-12,14-17,24H,8,13,18H2,1-3H3,(H,28,31) | CAS Common Chemistry |
| InChI Key | InChIKey=WRNXUQJJCIZICJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Mozavaptan | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 52.650000000000006 Ų | RDKit |
| 52.65 Ų | RDKit | |
| 52.19 Ų | chempirical lib | |
| LogP | 5.290620000000005 | RDKit |
| 5.2906 | RDKit | |
| Molar Refractivity | 129.3547 cm³/mol | RDKit |
| Formal Charge | 0 | chempirical lib |
| Ring Count | 4 | RDKit |
| Fraction Csp3 | 0.2593 | RDKit |
| 0.26 | chempirical lib | |
| Exact Mass | 427.22597716800004 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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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 = 427.55 g/mol. Edit any field — others recompute live.
