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1-[1-(3-Methoxy-4-Nitrophenyl)-4-Piperidinyl]-4-Methylpiperazine
CAS: 761440-65-7 | C17H26N4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
761440-65-7
Molecular Formula:
C17H26N4O3
Molecular Mass:
334.42 g/mol
Names and Synonyms:
1-[1-(3-Methoxy-4-Nitrophenyl)-4-Piperidinyl]-4-Methylpiperazine
Piperazine, 1-[1-(3-methoxy-4-nitrophenyl)-4-piperidinyl]-4-methyl-
1-[1-(3-Methoxy-4-nitrophenyl)-4-piperidinyl]-4-methylpiperazine
1-[1-(3-Methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine
Identifiers:
SMILES:
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1[N+](=O)[O-]
InChI:
InChI=1S/C17H26N4O3/c1-18-9-11-20(12-10-18)14-5-7-19(8-6-14)15-3-4-16(21(22)23)17(13-15)24-2/h3-4,13-14H,5-12H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 | 334.42 g/mol | CAS Common Chemistry |
| 334.20049069199996 g/mol | RDKit | |
| Canonical SMILES | O=N(=O)C1=CC=C(C=C1OC)N2CCC(N3CCN(C)CC3)CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C17H26N4O3/c1-18-9-11-20(12-10-18)14-5-7-19(8-6-14)15-3-4-16(21(22)23)17(13-15)24-2/h3-4,13-14H,5-12H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HNYSXOZEEKWPNM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-[1-(3-Methoxy-4-nitrophenyl)-4-piperidinyl]-4-methylpiperazine | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 62.09 Ų | RDKit |
| LogP | 1.8195999999999999 | RDKit |
| Molar Refractivity | 93.95340000000006 | RDKit |
