3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid

C15H14N2O4 — CID 82535045

IUPAC3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
SMILESCCOC(=O)c1cncc(Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H14N2O4/c1-2-21-15(20)11-7-13(9-16-8-11)17-12-5-3-4-10(6-12)14(18)19/h3-9,17H,2H2,1H3,(H,18,19)
InChIKeyACGQMNHSZMQSBP-UHFFFAOYSA-N
MW286.29 g/mol
LogP2.70
Rot. Bonds5

About 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid

3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid (PubChem CID 82535045) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
PubChem CID82535045
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid
SMILESCCOC(=O)c1cncc(Nc2cccc(C(=O)O)c2)c1
InChIInChI=1S/C15H14N2O4/c1-2-21-15(20)11-7-13(9-16-8-11)17-12-5-3-4-10(6-12)14(18)19/h3-9,17H,2H2,1H3,(H,18,19)
InChIKeyACGQMNHSZMQSBP-UHFFFAOYSA-N
XLogP2.70
TPSA88.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 5-(3-acetylanilino)pyridine-3-carboxylate
CID 82535061
ethyl 5-(3-chloroanilino)pyridine-3-carboxylate
CID 82535073
ethyl 5-(pyridin-4-ylamino)pyridine-3-carboxylate
CID 82535099
ethyl 5-(tert-butylamino)pyridine-3-carboxylate
CID 82535159
ethyl 5-hydrazinylpyridine-3-carboxylate
CID 112757253
ethyl 5-[(2-methyl-1,3-dihydroisoindol-5-yl)amino]pyridine-3-carboxylate
CID 82535023
ethyl 4-[5-(3-acetylanilino)pyridine-3-carbonyl]piperazine-1-carboxylate
CID 109238322
ethyl 3-(3-chloroanilino)benzoate
CID 82535753
3-[(3-ethoxycarbonyl-2-pyridinyl)amino]benzoic acid
CID 43358939
ethyl 4-[[5-(2-methoxyethylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109227795
methyl 3-[[5-(dipropylcarbamoyl)-3-pyridinyl]amino]benzoate
CID 109240973
2-(3-ethoxycarbonylanilino)propanoic acid
CID 66172089

Frequently Asked Questions

What is the IUPAC name of 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid?
The IUPAC name of 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid (CID 82535045) is 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid.
What is the SMILES notation for 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid?
The canonical SMILES for 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid is CCOC(=O)c1cncc(Nc2cccc(C(=O)O)c2)c1.
What is the InChIKey of 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid?
The InChIKey is ACGQMNHSZMQSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-2-21-15(20)11-7-13(9-16-8-11)17-12-5-3-4-10(6-12)14(18)19/h3-9,17H,2H2,1H3,(H,18,19).
What are the key properties of 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid?
3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid has a molecular weight of 286.29 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethoxycarbonyl-3-pyridinyl)amino]benzoic acid is sourced from PubChem (CID 82535045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).