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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
Names and Synonyms:
Oxatomide
2H-Benzimidazol-2-one, 1-[3-[4-(diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-
1-[3-[4-(Diphenylmethyl)-1-piperazinyl]propyl]-1,3-dihydro-2H-benzimidazol-2-one
Oxatomide
R 35443
KW 4354
Dasten
Celtect
Tinset
Cobiona
NSC 309710
1-[3-[4-(Diphenylmethyl)piperazin-1-ium-1-yl]propyl]-1H-benzimidazol-2-olate
1-[3-(4-Benzhydrylpiperazin-1-ium-1-yl)propyl]benzimidazol-2-olate
Identifiers:
SMILES:
Oc1nc2ccccc2n1CCCN1CCN(C(c2ccccc2)c2ccccc2)CC1
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)
Key Properties
Melting Point
153.6 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 426.56 g/mol | CAS Common Chemistry |
| 426.5640000000001 g/mol | RDKit | |
| 426.24196158 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 |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 44.53000000000001 Ų | RDKit |
| LogP | 4.539200000000004 | RDKit |
| Molar Refractivity | 128.75480000000002 | RDKit |
