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Molecule
6-Amino-4-[[3-Chloro-4-(2-Pyridinylmethoxy)Phenyl]Amino]-7-Ethoxy-3-Quinolinecarbonitrile
CAS: 848139-78-6 · C24H20ClN5O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 848139-78-6
- Molecular Formula
- C24H20ClN5O2
- Molecular Mass
- 445.91 g/mol
Identifiers
CAS Registry Number
848139-78-6
SMILES
CCOc1cc2[nH]cc(C#N)c(=Nc3ccc(OCc4ccccn4)c(Cl)c3)c2cc1N
InChI Key
WRGKROVGVSWJMI-UHFFFAOYSA-N
InChI
InChI=1S/C24H20ClN5O2/c1-2-31-23-11-21-18(10-20(23)27)24(15(12-26)13-29-21)30-16-6-7-22(19(25)9-16)32-14-17-5-3-4-8-28-17/h3-11,13H,2,14,27H2,1H3,(H,29,30)
Names and Synonyms
- 6-Amino-4-[[3-Chloro-4-(2-Pyridinylmethoxy)Phenyl]Amino]-7-Ethoxy-3-Quinolinecarbonitrile Systematic Name
- 3-Quinolinecarbonitrile, 6-amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy- Synonym
- 6-Amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy-3-quinolinecarbonitrile Synonym
- 4-[4-[(2-Pyridyl)methoxy]-3-chloroanilino]-6-amino-3-cyano-7-ethoxyquinoline Synonym
- 6-Amino-4-[3-chloro-4-[(2-pyridinyl)methoxy]anilino]-3-cyano-7-ethoxyquinoline Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 445.91 g/mol | CAS Common Chemistry |
| 445.9100000000001 g/mol | RDKit | |
| 445.907 g/mol | chempirical lib | |
| Canonical SMILES | N#CC1=CN=C2C=C(OCC)C(N)=CC2=C1NC3=CC=C(OCC4=NC=CC=C4)C(Cl)=C3 | CAS Common Chemistry |
| InChI | InChI=1S/C24H20ClN5O2/c1-2-31-23-11-21-18(10-20(23)27)24(15(12-26)13-29-21)30-16-6-7-22(19(25)9-16)32-14-17-5-3-4-8-28-17/h3-11,13H,2,14,27H2,1H3,(H,29,30) | CAS Common Chemistry |
| InChI Key | InChIKey=WRGKROVGVSWJMI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 6-Amino-4-[[3-chloro-4-(2-pyridinylmethoxy)phenyl]amino]-7-ethoxy-3-quinolinecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 32 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 109.31 Ų | RDKit |
| LogP | 4.8802800000000035 | RDKit |
| 4.8803 | RDKit | |
| Molar Refractivity | 123.8391 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 445.13055256 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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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 = 445.91 g/mol. Edit any field — others recompute live.
