3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride

C19H17ClN2O4 — CID 2791584

IUPAC3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2ccccc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C19H16N2O4.ClH/c1-2-25-19(24)15-11-20-16-9-4-3-8-14(16)17(15)21-13-7-5-6-12(10-13)18(22)23;/h3-11H,2H2,1H3,(H,20,21)(H,22,23);1H
InChIKeySHROGHUNNDIIJD-UHFFFAOYSA-N
MW372.81 g/mol
LogP4.28
Rot. Bonds5

About 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride

3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride (PubChem CID 2791584) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride
PubChem CID2791584
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride
SMILESCCOC(=O)c1cnc2ccccc2c1Nc1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C19H16N2O4.ClH/c1-2-25-19(24)15-11-20-16-9-4-3-8-14(16)17(15)21-13-7-5-6-12(10-13)18(22)23;/h3-11H,2H2,1H3,(H,20,21)(H,22,23);1H
InChIKeySHROGHUNNDIIJD-UHFFFAOYSA-N
XLogP4.28
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The IUPAC name of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride (CID 2791584) is 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride.
What is the SMILES notation for 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The canonical SMILES for 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride is CCOC(=O)c1cnc2ccccc2c1Nc1cccc(C(=O)O)c1.Cl.
What is the InChIKey of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
The InChIKey is SHROGHUNNDIIJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N2O4.ClH/c1-2-25-19(24)15-11-20-16-9-4-3-8-14(16)17(15)21-13-7-5-6-12(10-13)18(22)23;/h3-11H,2H2,1H3,(H,20,21)(H,22,23);1H.
What are the key properties of 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride?
3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride has a molecular weight of 372.81 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-ethoxycarbonylquinolin-4-yl)amino]benzoic acid;hydrochloride is sourced from PubChem (CID 2791584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).