2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid

C23H27N3O3 — CID 156809416

IUPAC2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid
SMILESCCCCCCc1ccc2nc(N(C)CC(=O)O)cc(Oc3ccncc3)c2c1
InChIInChI=1S/C23H27N3O3/c1-3-4-5-6-7-17-8-9-20-19(14-17)21(29-18-10-12-24-13-11-18)15-22(25-20)26(2)16-23(27)28/h8-15H,3-7,16H2,1-2H3,(H,27,28)
InChIKeyKJEGEANBENMTIC-UHFFFAOYSA-N
MW393.49 g/mol
LogP5.07
Rot. Bonds10

About 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid

2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid (PubChem CID 156809416) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid.

Molecular Properties

Compound Name2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid
PubChem CID156809416
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC Name2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid
SMILESCCCCCCc1ccc2nc(N(C)CC(=O)O)cc(Oc3ccncc3)c2c1
InChIInChI=1S/C23H27N3O3/c1-3-4-5-6-7-17-8-9-20-19(14-17)21(29-18-10-12-24-13-11-18)15-22(25-20)26(2)16-23(27)28/h8-15H,3-7,16H2,1-2H3,(H,27,28)
InChIKeyKJEGEANBENMTIC-UHFFFAOYSA-N
XLogP5.07
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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
6-hexyl-4-pyridin-4-yloxyquinoline
CID 175902136
2-[2-[carboxymethyl(methyl)amino]-6-hexylquinolin-4-yl]benzoic acid
CID 156809467
2-[[4-(4-fluorophenyl)-6-hexylquinolin-2-yl]-(2-methylpropyl)amino]acetic acid
CID 156809407
2-[(4-ethylquinolin-2-yl)-methylamino]acetic acid
CID 175474960
6-butyl-2-methylquinoline-4-carboxylic acid
CID 4572965
6-hexyl-4-pyridin-4-ylquinoline
CID 175901986
2-[N-(carboxymethyl)-4-decylanilino]acetic acid
CID 154356401
1,4-dihexadecyl-2-phenoxybenzene
CID 101292199
3-(4-butylphenoxy)-4,5-dimethoxybenzoic acid
CID 142698612
methyl 6-butyl-4-methylquinoline-2-carboxylate
CID 82574615
3-[[6-butyl-4-(3-cyanophenyl)quinolin-2-yl]-methylamino]-2-methylpropanoic acid
CID 156809521

Frequently Asked Questions

What is the IUPAC name of 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid?
The IUPAC name of 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid (CID 156809416) is 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid.
What is the SMILES notation for 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid?
The canonical SMILES for 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid is CCCCCCc1ccc2nc(N(C)CC(=O)O)cc(Oc3ccncc3)c2c1.
What is the InChIKey of 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid?
The InChIKey is KJEGEANBENMTIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-3-4-5-6-7-17-8-9-20-19(14-17)21(29-18-10-12-24-13-11-18)15-22(25-20)26(2)16-23(27)28/h8-15H,3-7,16H2,1-2H3,(H,27,28).
What are the key properties of 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid?
2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid has a molecular weight of 393.49 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-hexyl-4-pyridin-4-yloxyquinolin-2-yl)-methylamino]acetic acid is sourced from PubChem (CID 156809416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).