3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride

C21H21ClN2O5 — CID 18590598

IUPAC3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1Nc1cc(C(=O)O)ccc1C.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-4-28-21(26)15-11-22-19-14(6-5-7-17(19)27-3)18(15)23-16-10-13(20(24)25)9-8-12(16)2;/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyQWTLLILFEYTJKO-UHFFFAOYSA-N
MW416.86 g/mol
LogP4.59
Rot. Bonds6

About 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride

3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride (PubChem CID 18590598) has the molecular formula C21H21ClN2O5 and a molecular weight of 416.86 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
PubChem CID18590598
Molecular FormulaC21H21ClN2O5
Molecular Weight416.86 g/mol
Exact Mass416.11
IUPAC Name3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2c(OC)cccc2c1Nc1cc(C(=O)O)ccc1C.Cl
InChIInChI=1S/C21H20N2O5.ClH/c1-4-28-21(26)15-11-22-19-14(6-5-7-17(19)27-3)18(15)23-16-10-13(20(24)25)9-8-12(16)2;/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyQWTLLILFEYTJKO-UHFFFAOYSA-N
XLogP4.59
TPSA97.75 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.86
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 2791594
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
ethyl 4-(2,5-dimethoxyanilino)-8-methoxyquinoline-3-carboxylate
CID 22333868
ethyl 8-methoxy-4-(naphthalen-1-ylamino)quinoline-3-carboxylate
CID 1190582
ethyl 4-(2-ethylanilino)-8-methoxyquinoline-3-carboxylate phosphate
CID 20529012
ethyl 8-ethyl-4-(2-methoxy-5-methylanilino)quinoline-3-carboxylate
CID 23821530
ethyl 8-methoxy-4-(1-phenylethylamino)quinoline-3-carboxylate;hydrate
CID 20529010
1-[4-[5-(hydroxymethyl)-2-methylanilino]-8-methoxyquinolin-3-yl]butan-1-one
CID 10473964
ethyl 4-[[(2R)-2-hydroxypropyl]amino]-8-methoxyquinoline-3-carboxylate
CID 708704
ethyl 8-methoxy-4-(4-phenylmethoxyanilino)quinoline-3-carboxylate
CID 23769624
6-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]hexanoate
CID 7320785

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride (CID 18590598) is 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride is CCOC(=O)c1cnc2c(OC)cccc2c1Nc1cc(C(=O)O)ccc1C.Cl.
What is the InChIKey of 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
The InChIKey is QWTLLILFEYTJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O5.ClH/c1-4-28-21(26)15-11-22-19-14(6-5-7-17(19)27-3)18(15)23-16-10-13(20(24)25)9-8-12(16)2;/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25);1H.
What are the key properties of 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride has a molecular weight of 416.86 g/mol, XLogP of 4.59, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 18590598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).