Back to Search
Molecule
2-(1-Piperazinyl)-1-(1-Pyrrolidinyl)Ethanone
CAS: 39890-45-4 · C10H19N3O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39890-45-4
- Molecular Formula
- C10H19N3O
- Molecular Mass
- 197.28 g/mol
Identifiers
CAS Registry Number
39890-45-4
SMILES
O=C(CN1CCNCC1)N1CCCC1
InChI Key
KYBCXTTWIOZBNR-UHFFFAOYSA-N
InChI
InChI=1S/C10H19N3O/c14-10(13-5-1-2-6-13)9-12-7-3-11-4-8-12/h11H,1-9H2
Names and Synonyms
- 2-(1-Piperazinyl)-1-(1-Pyrrolidinyl)Ethanone Synonym
- Ethanone, 2-(1-piperazinyl)-1-(1-pyrrolidinyl)- Synonym
- Pyrrolidine, 1-(1-piperazinylacetyl)- Synonym
- 2-(1-Piperazinyl)-1-(1-pyrrolidinyl)ethanone Synonym
- 1-Pyrrolidinocarbonylmethylpiperazine Synonym
- 1-(1-Pyrrolidinylcarbonylmethyl)piperazine Synonym
- 1-[(1-Piperazinylmethyl)carbonyl]pyrrolidine Synonym
- N-Pyrrolidinocarbonylmethylpiperazine Synonym
- 1-(1-Piperazinylacetyl)pyrrolidine Synonym
- N-[2-(1-Piperazinyl)acetyl]pyrrolidine Synonym
- 2-(Piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone Synonym
- 1-(2-Oxo-2-pyrrolidin-1-ylethyl)piperazine Synonym
- NSC 330748 Synonym
- 1-[2-(Piperazin-1-yl)acetyl]pyrrolidine Synonym
- 1-(2-(Pyrrolidin-1-yl)-2-oxoethyl)piperazine Synonym
- 2-(Piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 197.28 g/mol | CAS Common Chemistry |
| 197.28199999999995 g/mol | RDKit | |
| 197.282 g/mol | RDKit | |
| Canonical SMILES | O=C(N1CCCC1)CN2CCNCC2 | CAS Common Chemistry |
| InChI | InChI=1S/C10H19N3O/c14-10(13-5-1-2-6-13)9-12-7-3-11-4-8-12/h11H,1-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=KYBCXTTWIOZBNR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 90 °C | CAS Common Chemistry |
| Name | 2-(1-Piperazinyl)-1-(1-pyrrolidinyl)ethanone | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | 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 | -0.4859999999999989 | RDKit |
| -0.486 | RDKit | |
| Molar Refractivity | 55.123700000000035 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 197.152812228 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 197.28 g/mol. Edit any field — others recompute live.
