2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

C21H20N2O3 — CID 25187570

IUPAC2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C21H20N2O3/c1-13-7-8-19(18(9-13)21(24)25)23-16-10-14(2)20(22-12-16)15-5-4-6-17(11-15)26-3/h4-12,23H,1-3H3,(H,24,25)
InChIKeyXEPKGLUNXDVLPU-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.82
Rot. Bonds5

About 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 25187570) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID25187570
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C21H20N2O3/c1-13-7-8-19(18(9-13)21(24)25)23-16-10-14(2)20(22-12-16)15-5-4-6-17(11-15)26-3/h4-12,23H,1-3H3,(H,24,25)
InChIKeyXEPKGLUNXDVLPU-UHFFFAOYSA-N
XLogP4.82
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 25187570) is 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is COc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1.
What is the InChIKey of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is XEPKGLUNXDVLPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-13-7-8-19(18(9-13)21(24)25)23-16-10-14(2)20(22-12-16)15-5-4-6-17(11-15)26-3/h4-12,23H,1-3H3,(H,24,25).
What are the key properties of 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 348.40 g/mol, XLogP of 4.82, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-methoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 25187570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).