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Molecule
Oxatomide
CAS: 60607-34-3 · C27H30N4O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 60607-34-3
- Molecular Formula
- C27H30N4O
- Molecular Mass
- 426.56 g/mol
Identifiers
CAS Registry Number
60607-34-3
SMILES
Oc1nc2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
InChI Key
BAINIUMDFURPJM-UHFFFAOYSA-N
InChI
InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32)
Names and Synonyms
- Oxatomide Synonym
- 2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro- Synonym
- 1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-one Synonym
- Oxatomide Synonym
- R 35443 Synonym
- KW 4354 Synonym
- Dasten Synonym
- Celtect Synonym
- Tinset Synonym
- Cobiona Synonym
- NSC 309710 Synonym
- 1-[3-[4-(Diphenylmethyl)piperazin-1-ium-1-yl]propyl]-1H-benzimidazol-2-olate Synonym
- 1-[3-(4-Benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.56 g/mol | CAS Common Chemistry |
| 426.5640000000001 g/mol | RDKit | |
| 426.564 g/mol | RDKit | |
| Canonical SMILES | O=C1NC=2C=CC=CC2N1CCCN3CCN(CC3)C(C=4C=CC=CC4)C=5C=CC=CC5 | CAS Common Chemistry |
| InChI | InChI=1S/C27H30N4O/c32-27-28-24-14-7-8-15-25(24)31(27)17-9-16-29-18-20-30(21-19-29)26(22-10-3-1-4-11-22)23-12-5-2-6-13-23/h1-8,10-15,26H,9,16-21H2,(H,28,32) | CAS Common Chemistry |
| InChI Key | InChIKey=BAINIUMDFURPJM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 153.6 °C | CAS Common Chemistry |
| Name | Oxatomide | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| 4 | RDKit | |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 44.53000000000001 Ų | RDKit |
| 44.53 Ų | RDKit | |
| 41.62 Ų | chempirical lib | |
| LogP | 4.539200000000004 | RDKit |
| 4.5392 | RDKit | |
| 4.31 | chempirical lib | |
| Molar Refractivity | 128.75480000000002 cm³/mol | RDKit |
| Ring Count | 5 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2963 | RDKit |
| 0.3 | chempirical lib | |
| Exact Mass | 426.24196158 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 = 426.56 g/mol. Edit any field — others recompute live.
