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

C22H22N2O3 — CID 46847601

IUPAC2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C22H22N2O3/c1-4-27-18-7-5-6-16(12-18)21-15(3)11-17(13-23-21)24-20-9-8-14(2)10-19(20)22(25)26/h5-13,24H,4H2,1-3H3,(H,25,26)
InChIKeyOAGAUBSCXAYPGO-UHFFFAOYSA-N
MW362.43 g/mol
LogP5.21
Rot. Bonds6

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

2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 46847601) has the molecular formula C22H22N2O3 and a molecular weight of 362.43 g/mol. Its IUPAC name is 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID46847601
Molecular FormulaC22H22N2O3
Molecular Weight362.43 g/mol
Exact Mass362.16
IUPAC Name2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1
InChIInChI=1S/C22H22N2O3/c1-4-27-18-7-5-6-16(12-18)21-15(3)11-17(13-23-21)24-20-9-8-14(2)10-19(20)22(25)26/h5-13,24H,4H2,1-3H3,(H,25,26)
InChIKeyOAGAUBSCXAYPGO-UHFFFAOYSA-N
XLogP5.21
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.43
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid (CID 46847601) is 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is CCOc1cccc(-c2ncc(Nc3ccc(C)cc3C(=O)O)cc2C)c1.
What is the InChIKey of 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is OAGAUBSCXAYPGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O3/c1-4-27-18-7-5-6-16(12-18)21-15(3)11-17(13-23-21)24-20-9-8-14(2)10-19(20)22(25)26/h5-13,24H,4H2,1-3H3,(H,25,26).
What are the key properties of 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 362.43 g/mol, XLogP of 5.21, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-ethoxyphenyl)-5-methyl-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 46847601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).