2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid

C26H24N2O3 — CID 22241263

IUPAC2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
SMILESCc1cccc(COc2cccc(CN(C)c3ccc4ccccc4n3)c2)c1C(=O)O
InChIInChI=1S/C26H24N2O3/c1-18-7-5-10-21(25(18)26(29)30)17-31-22-11-6-8-19(15-22)16-28(2)24-14-13-20-9-3-4-12-23(20)27-24/h3-15H,16-17H2,1-2H3,(H,29,30)
InChIKeyPFWSSNHDOGWBKL-UHFFFAOYSA-N
MW412.49 g/mol
LogP5.46
Rot. Bonds7

About 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid

2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid (PubChem CID 22241263) has the molecular formula C26H24N2O3 and a molecular weight of 412.49 g/mol. Its IUPAC name is 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
PubChem CID22241263
Molecular FormulaC26H24N2O3
Molecular Weight412.49 g/mol
Exact Mass412.18
IUPAC Name2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid
SMILESCc1cccc(COc2cccc(CN(C)c3ccc4ccccc4n3)c2)c1C(=O)O
InChIInChI=1S/C26H24N2O3/c1-18-7-5-10-21(25(18)26(29)30)17-31-22-11-6-8-19(15-22)16-28(2)24-14-13-20-9-3-4-12-23(20)27-24/h3-15H,16-17H2,1-2H3,(H,29,30)
InChIKeyPFWSSNHDOGWBKL-UHFFFAOYSA-N
XLogP5.46
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid?
The IUPAC name of 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid (CID 22241263) is 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid?
The canonical SMILES for 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid is Cc1cccc(COc2cccc(CN(C)c3ccc4ccccc4n3)c2)c1C(=O)O.
What is the InChIKey of 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid?
The InChIKey is PFWSSNHDOGWBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N2O3/c1-18-7-5-10-21(25(18)26(29)30)17-31-22-11-6-8-19(15-22)16-28(2)24-14-13-20-9-3-4-12-23(20)27-24/h3-15H,16-17H2,1-2H3,(H,29,30).
What are the key properties of 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid?
2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid has a molecular weight of 412.49 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-6-[[3-[[methyl(quinolin-2-yl)amino]methyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 22241263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).