3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride

C20H19ClN2O5 — CID 2790549

IUPAC3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C20H18N2O5.ClH/c1-3-27-20(25)16-11-21-17-8-7-14(26-2)10-15(17)18(16)22-13-6-4-5-12(9-13)19(23)24;/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyRKHNBAGPTZRBSK-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.28
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride

3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2790549) has the molecular formula C20H19ClN2O5 and a molecular weight of 402.83 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2790549
Molecular FormulaC20H19ClN2O5
Molecular Weight402.83 g/mol
Exact Mass402.10
IUPAC Name3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C20H18N2O5.ClH/c1-3-27-20(25)16-11-21-17-8-7-14(26-2)10-15(17)18(16)22-13-6-4-5-12(9-13)19(23)24;/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24);1H
InChIKeyRKHNBAGPTZRBSK-UHFFFAOYSA-N
XLogP4.28
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
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
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
3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790542
diethyl 4-(4-anilinoanilino)quinoline-3,6-dicarboxylate
CID 23936289
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
ethyl 6-bromo-4-(3-chloroanilino)quinoline-3-carboxylate
CID 23848765
4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate
CID 68806216

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride (CID 2790549) is 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride is CCOC(=O)c1cnc2ccc(OC)cc2c1Nc1cccc(C(=O)O)c1.Cl.
What is the InChIKey of 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is RKHNBAGPTZRBSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O5.ClH/c1-3-27-20(25)16-11-21-17-8-7-14(26-2)10-15(17)18(16)22-13-6-4-5-12(9-13)19(23)24;/h4-11H,3H2,1-2H3,(H,21,22)(H,23,24);1H.
What are the key properties of 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride?
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 402.83 g/mol, XLogP of 4.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2790549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).