ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate

C22H22N2O5 — CID 23885216

IUPACethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cccc(Nc2c(C(=O)OCC)cnc3ccc(OC)cc23)c1
InChIInChI=1S/C22H22N2O5/c1-4-28-21(25)14-7-6-8-15(11-14)24-20-17-12-16(27-3)9-10-19(17)23-13-18(20)22(26)29-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)
InChIKeyNPHXJGWQUSKDFS-UHFFFAOYSA-N
MW394.43 g/mol
LogP4.34
Rot. Bonds7

About ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate

ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate (PubChem CID 23885216) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
PubChem CID23885216
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Nameethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cccc(Nc2c(C(=O)OCC)cnc3ccc(OC)cc23)c1
InChIInChI=1S/C22H22N2O5/c1-4-28-21(25)14-7-6-8-15(11-14)24-20-17-12-16(27-3)9-10-19(17)23-13-18(20)22(26)29-5-2/h6-13H,4-5H2,1-3H3,(H,23,24)
InChIKeyNPHXJGWQUSKDFS-UHFFFAOYSA-N
XLogP4.34
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549
3-[(6-ethoxy-3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid
CID 1187193
ethyl 4-(3-methoxyanilino)quinoline-3-carboxylate
CID 709089
ethyl 4-(3-bromo-4-methylanilino)-6-methoxyquinoline-3-carboxylate
CID 23903151
ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methoxyquinoline-3-carboxylate
CID 1032904
4-(3-carboxylatoanilino)-6-methoxyquinoline-3-carboxylate
CID 7137761
diethyl 4-(4-propoxyanilino)quinoline-3,6-dicarboxylate
CID 23794912
ethyl 4-(3-ethoxycarbonylanilino)-8-ethylquinoline-3-carboxylate
CID 23734415
diethyl 4-(3,5-dichloroanilino)quinoline-3,6-dicarboxylate
CID 23878770
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate?
The IUPAC name of ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate (CID 23885216) is ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate is CCOC(=O)c1cccc(Nc2c(C(=O)OCC)cnc3ccc(OC)cc23)c1.
What is the InChIKey of ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate?
The InChIKey is NPHXJGWQUSKDFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-4-28-21(25)14-7-6-8-15(11-14)24-20-17-12-16(27-3)9-10-19(17)23-13-18(20)22(26)29-5-2/h6-13H,4-5H2,1-3H3,(H,23,24).
What are the key properties of ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate?
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 4.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 23885216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).