2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid

C25H28N2O4 — CID 156809467

IUPAC2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
SMILESCCCCCCc1ccc2nc(N(C)CC(=O)O)cc(-c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C25H28N2O4/c1-3-4-5-6-9-17-12-13-22-21(14-17)20(15-23(26-22)27(2)16-24(28)29)18-10-7-8-11-19(18)25(30)31/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOHHHPZOCEHGMFV-UHFFFAOYSA-N
MW420.51 g/mol
LogP5.24
Rot. Bonds10

About 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid

2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid (PubChem CID 156809467) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
PubChem CID156809467
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC Name2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
SMILESCCCCCCc1ccc2nc(N(C)CC(=O)O)cc(-c3ccccc3C(=O)O)c2c1
InChIInChI=1S/C25H28N2O4/c1-3-4-5-6-9-17-12-13-22-21(14-17)20(15-23(26-22)27(2)16-24(28)29)18-10-7-8-11-19(18)25(30)31/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyOHHHPZOCEHGMFV-UHFFFAOYSA-N
XLogP5.24
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.51
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[(6-hexyl-4-pyridin-3-ylquinolin-2-yl)-methylamino]acetic acid
CID 156809460
2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid
CID 156809416
2-[[6-[2-(2-chlorophenyl)ethyl]-4-phenylquinolin-2-yl]-methylamino]acetic acid
CID 168793988
2-[[6-(4-ethylphenyl)-4-phenylquinolin-2-yl]-methylamino]acetic acid
CID 156809342
2-[(4-ethylquinolin-2-yl)-methylamino]acetic acid
CID 175474960
2-(4-octylphenyl)benzoic acid
CID 23035037
2-[4-(carboxymethyl)-2-hexylphenyl]benzoic acid
CID 67939867
2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
CID 156809407
bis(1,4-dioctylbenzene);phthalic acid
CID 174721036
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
2-[butyl(methyl)amino]-6-[2-(2-methoxyphenyl)-2-oxoethyl]quinoline-4-carboxylic acid
CID 158527196
2-(3-bromo-5-butyl-1H-indol-2-yl)benzoic acid
CID 67941308

Frequently Asked Questions

What is the IUPAC name of 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid?
The IUPAC name of 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid (CID 156809467) is 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid.
What is the SMILES notation for 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid?
The canonical SMILES for 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid is CCCCCCc1ccc2nc(N(C)CC(=O)O)cc(-c3ccccc3C(=O)O)c2c1.
What is the InChIKey of 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid?
The InChIKey is OHHHPZOCEHGMFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-3-4-5-6-9-17-12-13-22-21(14-17)20(15-23(26-22)27(2)16-24(28)29)18-10-7-8-11-19(18)25(30)31/h7-8,10-15H,3-6,9,16H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid?
2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid has a molecular weight of 420.51 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid is sourced from PubChem (CID 156809467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).