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Molecule
1-(4-Benzoyl-1-Piperazinyl)-1-Propanone
CAS: 314728-85-3 · C14H18N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 314728-85-3
- Molecular Formula
- C14H18N2O2
- Molecular Mass
- 246.31 g/mol
Identifiers
CAS Registry Number
314728-85-3
SMILES
CCC(=O)N1CCN(C(=O)c2ccccc2)CC1
InChI Key
DGOWDUFJCINDGI-UHFFFAOYSA-N
InChI
InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3
Names and Synonyms
- 1-(4-Benzoyl-1-Piperazinyl)-1-Propanone Systematic Name
- 1-Propanone, 1-(4-benzoyl-1-piperazinyl)- Synonym
- Piperazine, 1-benzoyl-4-(1-oxopropyl)- Synonym
- 1-(4-Benzoyl-1-piperazinyl)-1-propanone Synonym
- DM 235 Synonym
- Sunifiram Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 246.31 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)N2CCN(C(=O)CC)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C14H18N2O2/c1-2-13(17)15-8-10-16(11-9-15)14(18)12-6-4-3-5-7-12/h3-7H,2,8-11H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DGOWDUFJCINDGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-(4-Benzoyl-1-piperazinyl)-1-propanone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 40.620000000000005 Ų | RDKit |
| 40.62 Ų | RDKit | |
| 40.16 Ų | chempirical lib | |
| LogP | 1.381 | RDKit |
| Molar Refractivity | 69.21650000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4286 | RDKit |
| 0.43 | chempirical lib | |
| Exact Mass | 246.136827816 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 246.31 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C14H18N2O2.
