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

C21H21ClN2O4 — CID 2791594

IUPAC3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2c(C)cccc2c1Nc1cc(C(=O)O)ccc1C.Cl
InChIInChI=1S/C21H20N2O4.ClH/c1-4-27-21(26)16-11-22-18-13(3)6-5-7-15(18)19(16)23-17-10-14(20(24)25)9-8-12(17)2;/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyKNBXLWZPRRHXQM-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.89
Rot. Bonds5

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

3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride (PubChem CID 2791594) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
PubChem CID2791594
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Name3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2c(C)cccc2c1Nc1cc(C(=O)O)ccc1C.Cl
InChIInChI=1S/C21H20N2O4.ClH/c1-4-27-21(26)16-11-22-18-13(3)6-5-7-15(18)19(16)23-17-10-14(20(24)25)9-8-12(17)2;/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25);1H
InChIKeyKNBXLWZPRRHXQM-UHFFFAOYSA-N
XLogP4.89
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(3-ethoxycarbonyl-8-methoxyquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride
CID 18590598
ethyl 4-(4-hydroxyanilino)-8-methylquinoline-3-carboxylate;hydrochloride
CID 2790966
ethyl 4-(3-hydroxyanilino)-8-methylquinoline-3-carboxylate
CID 700745
ethyl 8-methoxy-4-(2-methylanilino)quinoline-3-carboxylate
CID 13038439
3-[(6-chloro-3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790542
ethyl 4-(2-methylanilino)-8-methylsulfanylquinoline-3-carboxylate
CID 13038499
4-(4-acetylanilino)-3-ethoxycarbonylquinoline-8-carboxylic acid
CID 1179442
ethyl 8-methoxy-4-(2-methoxyanilino)quinoline-3-carboxylate;hydrochloride
CID 13038443
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-8-methylquinoline-3-carboxylate
CID 1187551
ethyl 4-anilino-8-(dimethylamino)quinoline-3-carboxylate;hydrochloride
CID 13038524
ethyl 8-chloro-4-(2-ethyl-6-methylanilino)quinoline-3-carboxylate
CID 23733695
1-[8-methyl-4-(2-methylanilino)quinolin-3-yl]butan-1-one
CID 10336037

Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
The IUPAC name of 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride (CID 2791594) is 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride.
What is the SMILES notation for 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
The canonical SMILES for 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride is CCOC(=O)c1cnc2c(C)cccc2c1Nc1cc(C(=O)O)ccc1C.Cl.
What is the InChIKey of 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
The InChIKey is KNBXLWZPRRHXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4.ClH/c1-4-27-21(26)16-11-22-18-13(3)6-5-7-15(18)19(16)23-17-10-14(20(24)25)9-8-12(17)2;/h5-11H,4H2,1-3H3,(H,22,23)(H,24,25);1H.
What are the key properties of 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride?
3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride has a molecular weight of 400.86 g/mol, XLogP of 4.89, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonyl-8-methylquinolin-4-yl)amino]-4-methylbenzoic acid;hydrochloride is sourced from PubChem (CID 2791594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).