3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate

C22H22N2O4 — CID 1187581

IUPAC3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccccc1CC
InChIInChI=1S/C22H22N2O4/c1-4-14-8-6-7-9-18(14)24-20-16-12-15(21(25)27-3)10-11-19(16)23-13-17(20)22(26)28-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)
InChIKeyHTTOFYODKOQGKS-UHFFFAOYSA-N
MW378.43 g/mol
LogP4.50
Rot. Bonds6

About 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate

3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate (PubChem CID 1187581) has the molecular formula C22H22N2O4 and a molecular weight of 378.43 g/mol. Its IUPAC name is 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
PubChem CID1187581
Molecular FormulaC22H22N2O4
Molecular Weight378.43 g/mol
Exact Mass378.16
IUPAC Name3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccccc1CC
InChIInChI=1S/C22H22N2O4/c1-4-14-8-6-7-9-18(14)24-20-16-12-15(21(25)27-3)10-11-19(16)23-13-17(20)22(26)28-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)
InChIKeyHTTOFYODKOQGKS-UHFFFAOYSA-N
XLogP4.50
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
3-O-ethyl 6-O-methyl 4-(2-hydroxy-5-nitroanilino)quinoline-3,6-dicarboxylate
CID 23732315
ethyl 4-(4-methoxycarbonylanilino)-6-methylquinoline-3-carboxylate
CID 1180834
3-O-ethyl 6-O-propan-2-yl 4-(2,3-dimethylanilino)quinoline-3,6-dicarboxylate
CID 17016475
ethyl 6-ethoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 1187166
3-O-ethyl 6-O-methyl 4-[2-(dimethylamino)ethylamino]quinoline-3,6-dicarboxylate
CID 725474
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
3-O-ethyl 7-O-methyl 4-(methylamino)quinoline-3,7-dicarboxylate
CID 46397906
ethyl 4-(2,6-dimethylanilino)-6-(dimethylcarbamoyl)quinoline-3-carboxylate
CID 25020285
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate
CID 20529012

Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate?
The IUPAC name of 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate (CID 1187581) is 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate?
The canonical SMILES for 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate is CCOC(=O)c1cnc2ccc(C(=O)OC)cc2c1Nc1ccccc1CC.
What is the InChIKey of 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate?
The InChIKey is HTTOFYODKOQGKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4/c1-4-14-8-6-7-9-18(14)24-20-16-12-15(21(25)27-3)10-11-19(16)23-13-17(20)22(26)28-5-2/h6-13H,4-5H2,1-3H3,(H,23,24).
What are the key properties of 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate?
3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate has a molecular weight of 378.43 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 6-O-methyl 4-(2-ethylanilino)quinoline-3,6-dicarboxylate is sourced from PubChem (CID 1187581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).