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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
Names and Synonyms:
2-(1-Piperazinyl)-1-(1-Pyrrolidinyl)Ethanone
Ethanone, 2-(1-piperazinyl)-1-(1-pyrrolidinyl)-
Pyrrolidine, 1-(1-piperazinylacetyl)-
2-(1-Piperazinyl)-1-(1-pyrrolidinyl)ethanone
1-Pyrrolidinocarbonylmethylpiperazine
1-(1-Pyrrolidinylcarbonylmethyl)piperazine
1-[(1-Piperazinylmethyl)carbonyl]pyrrolidine
N-Pyrrolidinocarbonylmethylpiperazine
1-(1-Piperazinylacetyl)pyrrolidine
N-[2-(1-Piperazinyl)acetyl]pyrrolidine
2-(Piperazin-1-yl)-1-(pyrrolidin-1-yl)ethanone
1-(2-Oxo-2-pyrrolidin-1-ylethyl)piperazine
NSC 330748
1-[2-(Piperazin-1-yl)acetyl]pyrrolidine
1-(2-(Pyrrolidin-1-yl)-2-oxoethyl)piperazine
2-(Piperazin-1-yl)-1-(pyrrolidin-1-yl)ethan-1-one
Identifiers:
SMILES:
O=C(CN1CCNCC1)N1CCCC1
InChI:
InChI=1S/C10H19N3O/c14-10(13-5-1-2-6-13)9-12-7-3-11-4-8-12/h11H,1-9H2
Key Properties
Melting Point
90 °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 |
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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 | 197.28 g/mol | CAS Common Chemistry |
| 197.28199999999995 g/mol | RDKit | |
| 197.152812228 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 |
| LogP | -0.4859999999999989 | RDKit |
| Molar Refractivity | 55.123700000000035 | RDKit |
