4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid

C20H22N2O4 — CID 122033175

IUPAC4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid
SMILESCOCCN1C(=O)CCc2cc(NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C20H22N2O4/c1-26-11-10-22-18-8-7-17(12-16(18)6-9-19(22)23)21-13-14-2-4-15(5-3-14)20(24)25/h2-5,7-8,12,21H,6,9-11,13H2,1H3,(H,24,25)
InChIKeyRPELGEUMGSZWFU-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.92
Rot. Bonds7

About 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid

4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid (PubChem CID 122033175) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid
PubChem CID122033175
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid
SMILESCOCCN1C(=O)CCc2cc(NCc3ccc(C(=O)O)cc3)ccc21
InChIInChI=1S/C20H22N2O4/c1-26-11-10-22-18-8-7-17(12-16(18)6-9-19(22)23)21-13-14-2-4-15(5-3-14)20(24)25/h2-5,7-8,12,21H,6,9-11,13H2,1H3,(H,24,25)
InChIKeyRPELGEUMGSZWFU-UHFFFAOYSA-N
XLogP2.92
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid (CID 122033175) is 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid is COCCN1C(=O)CCc2cc(NCc3ccc(C(=O)O)cc3)ccc21.
What is the InChIKey of 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid?
The InChIKey is RPELGEUMGSZWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-26-11-10-22-18-8-7-17(12-16(18)6-9-19(22)23)21-13-14-2-4-15(5-3-14)20(24)25/h2-5,7-8,12,21H,6,9-11,13H2,1H3,(H,24,25).
What are the key properties of 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid?
4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid has a molecular weight of 354.41 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[1-(2-methoxyethyl)-2-oxo-3,4-dihydroquinolin-6-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 122033175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).