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Molecule
N,N-Diethyl-1-Piperazinecarboxamide
CAS: 119-54-0 · C9H19N3O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 119-54-0
- Molecular Formula
- C9H19N3O
- Molecular Mass
- 185.27 g/mol
Identifiers
CAS Registry Number
119-54-0
SMILES
CCN(CC)C(=O)N1CCNCC1
InChI Key
IWJSZNIFIDAYDY-UHFFFAOYSA-N
InChI
InChI=1S/C9H19N3O/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3
Names and Synonyms
- N,N-Diethyl-1-Piperazinecarboxamide Systematic Name
- 1-Piperazinecarboxamide, N,N-diethyl- Synonym
- N,N-Diethyl-1-piperazinecarboxamide Synonym
- Subdamine Synonym
- 1-Diethylcarbamoylpiperazine Synonym
- 1-(Diethylcarbamyl)piperazine Synonym
- N,N-Diethylcarbamoylpiperazine Synonym
- 1-(N,N-Diethylaminocarbonyl)piperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 185.27 g/mol | CAS Common Chemistry |
| 185.27099999999996 g/mol | RDKit | |
| 185.271 g/mol | RDKit | |
| Canonical SMILES | O=C(N(CC)CC)N1CCNCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C9H19N3O/c1-3-11(4-2)9(13)12-7-5-10-6-8-12/h10H,3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IWJSZNIFIDAYDY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Diethyl-1-piperazinecarboxamide | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.580000000000005 Ų | RDKit |
| 35.58 Ų | RDKit | |
| 35.12 Ų | chempirical lib | |
| LogP | 0.3534000000000002 | RDKit |
| 0.3534 | RDKit | |
| Molar Refractivity | 52.75970000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8889 | RDKit |
| 0.89 | chempirical lib | |
| Exact Mass | 185.152812228 g/mol | RDKit |
| Boiling Point | 113.5-115.5 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 185.27 g/mol. Edit any field — others recompute live.
