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Molecule
1-[1-(3-Methoxy-4-Nitrophenyl)-4-Piperidinyl]-4-Methylpiperazine
CAS: 761440-65-7 · C17H26N4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 761440-65-7
- Molecular Formula
- C17H26N4O3
- Molecular Mass
- 334.42 g/mol
Identifiers
CAS Registry Number
761440-65-7
SMILES
COc1cc(N2CCC(N3CCN(C)CC3)CC2)ccc1[N+](=O)[O-]
InChI Key
HNYSXOZEEKWPNM-UHFFFAOYSA-N
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
Names and Synonyms
- 1-[1-(3-Methoxy-4-Nitrophenyl)-4-Piperidinyl]-4-Methylpiperazine Systematic Name
- Piperazine, 1-[1-(3-methoxy-4-nitrophenyl)-4-piperidinyl]-4-methyl- Synonym
- 1-[1-(3-Methoxy-4-nitrophenyl)-4-piperidinyl]-4-methylpiperazine Synonym
- 1-[1-(3-Methoxy-4-nitrophenyl)piperidin-4-yl]-4-methylpiperazine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 334.42 g/mol | CAS Common Chemistry |
| 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 |
| 56.56 Ų | chempirical lib | |
| LogP | 1.8195999999999999 | RDKit |
| 1.8196 | RDKit | |
| Molar Refractivity | 93.95340000000006 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6471 | RDKit |
| 0.65 | chempirical lib | |
| Exact Mass | 334.20049069199996 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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| 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.
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MW = 334.42 g/mol. Edit any field — others recompute live.
