ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate

C21H22N2O7P-3 — CID 20529012

IUPACethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1CC.O=P([O-])([O-])[O-]
InChIInChI=1S/C21H22N2O3.H3O4P/c1-4-14-9-6-7-11-17(14)23-19-15-10-8-12-18(25-3)20(15)22-13-16(19)21(24)26-5-2;1-5(2,3)4/h6-13H,4-5H2,1-3H3,(H,22,23);(H3,1,2,3,4)/p-3
InChIKeyQZPNMHNGXWHCAY-UHFFFAOYSA-K
MW445.39 g/mol
LogP1.90
Rot. Bonds6

About ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate

ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate (PubChem CID 20529012) has the molecular formula C21H22N2O7P-3 and a molecular weight of 445.39 g/mol. Its IUPAC name is ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate.

Molecular Properties

Compound Nameethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate
PubChem CID20529012
Molecular FormulaC21H22N2O7P-3
Molecular Weight445.39 g/mol
Exact Mass445.12
IUPAC Nameethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1CC.O=P([O-])([O-])[O-]
InChIInChI=1S/C21H22N2O3.H3O4P/c1-4-14-9-6-7-11-17(14)23-19-15-10-8-12-18(25-3)20(15)22-13-16(19)21(24)26-5-2;1-5(2,3)4/h6-13H,4-5H2,1-3H3,(H,22,23);(H3,1,2,3,4)/p-3
InChIKeyQZPNMHNGXWHCAY-UHFFFAOYSA-K
XLogP1.90
TPSA146.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
ethyl 8-ethyl-4-(2-methoxy-5-methylanilino)quinoline-3-carboxylate
CID 23821530
ethyl 4-(2,5-dimethoxyanilino)-8-methoxyquinoline-3-carboxylate
CID 22333868
1-[4-[2-(hydroxymethyl)anilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10405610
3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 18590598
ethyl 8-amino-4-[(2-methoxyphenyl)methylamino]quinoline-3-carboxylate
CID 10247376
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-8-methoxyquinoline-3-carboxylate
CID 708704
ethyl 8-methoxy-4-(4-phenylmethoxyanilino)quinoline-3-carboxylate
CID 23769624
ethyl 8-methoxy-4-(1-phenylethylamino)quinoline-3-carboxylate;hydrate
CID 20529010
6-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]hexanoate
CID 7320785

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate?
The IUPAC name of ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate (CID 20529012) is ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate.
What is the SMILES notation for ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate?
The canonical SMILES for ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate is CCOC(=O)c1cnc2c(OC)cccc2c1Nc1ccccc1CC.O=P([O-])([O-])[O-].
What is the InChIKey of ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate?
The InChIKey is QZPNMHNGXWHCAY-UHFFFAOYSA-K. The full InChI is InChI=1S/C21H22N2O3.H3O4P/c1-4-14-9-6-7-11-17(14)23-19-15-10-8-12-18(25-3)20(15)22-13-16(19)21(24)26-5-2;1-5(2,3)4/h6-13H,4-5H2,1-3H3,(H,22,23);(H3,1,2,3,4)/p-3.
What are the key properties of ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate?
ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate has a molecular weight of 445.39 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate is sourced from PubChem (CID 20529012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).