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Piperlonguminine
CAS: 5950-12-9 | C16H19NO3
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
5950-12-9
Molecular Formula:
C16H19NO3
Molecular Mass:
273.33 g/mol
Names and Synonyms:
Piperlonguminine
2,4-Pentadienamide, 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (2E,4E)-
Piperamide, N-isobutyl-
Piperlonguminine
2,4-Pentadienamide, 5-(1,3-benzodioxol-5-yl)-N-(2-methylpropyl)-, (E,E)-
(2E,4E)-5-(1,3-Benzodioxol-5-yl)-N-(2-methylpropyl)-2,4-pentadienamide
Piperlonguminin
N-Isobutylpiperamide
NSC 125178
Identifiers:
SMILES:
CC(C)CN=C(O)/C=C/C=C/c1ccc2c(c1)OCO2
InChI:
InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+
Key Properties
Melting Point
165-166 °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 | 273.33 g/mol | CAS Common Chemistry |
| 273.332 g/mol | RDKit | |
| 273.136493468 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Piperlonguminine | CAS Common Chemistry |
| Canonical SMILES | O=C(C=CC=CC1=CC=C2OCOC2=C1)NCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H19NO3/c1-12(2)10-17-16(18)6-4-3-5-13-7-8-14-15(9-13)20-11-19-14/h3-9,12H,10-11H2,1-2H3,(H,17,18)/b5-3+,6-4+ | CAS Common Chemistry |
| InChI Key | InChIKey=WHAAPCGHVWVUEX-GGWOSOGESA-N | CAS Common Chemistry |
| Melting Point | 165-166 °C | CAS Common Chemistry |
| Name | Piperlonguminine | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 51.05000000000001 Ų | RDKit |
| LogP | 3.5972000000000017 | RDKit |
| Molar Refractivity | 80.50780000000005 | RDKit |
