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

C21H20N2O3 — CID 25187280

IUPAC2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIInChI=1S/C21H20N2O3/c1-3-26-17-6-4-5-15(12-17)19-10-8-16(13-22-19)23-20-9-7-14(2)11-18(20)21(24)25/h4-13,23H,3H2,1-2H3,(H,24,25)
InChIKeyIRWOSSUDEZEAJN-UHFFFAOYSA-N
MW348.40 g/mol
LogP4.90
Rot. Bonds6

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

2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 25187280) has the molecular formula C21H20N2O3 and a molecular weight of 348.40 g/mol. Its IUPAC name is 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID25187280
Molecular FormulaC21H20N2O3
Molecular Weight348.40 g/mol
Exact Mass348.15
IUPAC Name2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1
InChIInChI=1S/C21H20N2O3/c1-3-26-17-6-4-5-15(12-17)19-10-8-16(13-22-19)23-20-9-7-14(2)11-18(20)21(24)25/h4-13,23H,3H2,1-2H3,(H,24,25)
InChIKeyIRWOSSUDEZEAJN-UHFFFAOYSA-N
XLogP4.90
TPSA71.45 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 54.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Zavondemstat
CID 118597685
3-({[(1r)-6-Methoxy-1,2,3,4-Tetrahydronaphthalen-1-Yl]methyl}amino)pyridine-4-Carboxylic Acid
CID 90253505
(2,2,4-trimethyl-1H-quinolin-6-yl) pyridine-3-carboxylate
CID 2904443
(3-Phenoxybenzoylamino)benzoic acid deriv., 24b
CID 11464013
3-(4-hydroxyphenyl)-N-(6-methoxypyridin-3-yl)benzamide
CID 2463899
N-(6-methoxypyridin-3-yl)-3-phenoxybenzamide
CID 16295584
2-[(6-Butoxypyridin-3-yl)amino]-4-chlorobenzoic acid
CID 246853
3-(2-oxo-2H-chromen-3-yl)-N-(pyridin-3-yl)benzamide
CID 942378
5-[(3-Isopropoxybenzoyl)amino]-2-methyl-n-pyridin-3-ylbenzamide
CID 44571867
5-[(3-Isobutoxybenzoyl)amino]-2-methyl-n-pyridin-3-ylbenzamide
CID 44571868
5-Methyl-2-[(phenylmethyl)oxy]-N-3-pyridinylbenzamide
CID 67107177
3-[(6-Phenoxy-1,2,3,4-tetrahydronaphthalen-1-yl)methylamino]pyridine-4-carboxylic acid
CID 90253472

Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 25187280) is 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid is CCOc1cccc(-c2ccc(Nc3ccc(C)cc3C(=O)O)cn2)c1.
What is the InChIKey of 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is IRWOSSUDEZEAJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O3/c1-3-26-17-6-4-5-15(12-17)19-10-8-16(13-22-19)23-20-9-7-14(2)11-18(20)21(24)25/h4-13,23H,3H2,1-2H3,(H,24,25).
What are the key properties of 2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(3-ethoxyphenyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 348.40 g/mol, XLogP of 4.90, 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)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 25187280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).