2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid

C17H16N2O3 — CID 167821100

IUPAC2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(NC(C)c2coc3ccccc23)n1
InChIInChI=1S/C17H16N2O3/c1-10-7-8-13(17(20)21)16(18-10)19-11(2)14-9-22-15-6-4-3-5-12(14)15/h3-9,11H,1-2H3,(H,18,19)(H,20,21)
InChIKeyDNIAPPHHBDZAMI-UHFFFAOYSA-N
MW296.33 g/mol
LogP4.01
Rot. Bonds4

About 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid

2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid (PubChem CID 167821100) has the molecular formula C17H16N2O3 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid
PubChem CID167821100
Molecular FormulaC17H16N2O3
Molecular Weight296.33 g/mol
Exact Mass296.12
IUPAC Name2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid
SMILESCc1ccc(C(=O)O)c(NC(C)c2coc3ccccc23)n1
InChIInChI=1S/C17H16N2O3/c1-10-7-8-13(17(20)21)16(18-10)19-11(2)14-9-22-15-6-4-3-5-12(14)15/h3-9,11H,1-2H3,(H,18,19)(H,20,21)
InChIKeyDNIAPPHHBDZAMI-UHFFFAOYSA-N
XLogP4.01
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(6-{2-[6-(Methylamino)-2-pyridyl]ethoxy}benzo[b]furan-3-yl)propanoic acid
CID 9924032
6-Methyl-2-{2-[2-((R)-2-methyl-pyrrolidin-1-yl)-ethyl]-benzofuran-5-ylamino}-nicotinonitrile
CID 11689049
4-(1-benzofuran-5-yl)-6-N-(3-methoxypropyl)pyridine-2,6-diamine
CID 166634302
6-((1R,2S)-2-Aminocyclohexylamino)-4-(benzofuran-3-yl)-7-fluoro-1H-pyrrolo[3,4-c]pyridin-3(2H)-one
CID 53250214
US20230295171, Example 73
CID 53250522
trans-N-(4-{2-[4-(6-Methyl-furo[3,2-c]pyridin-4-yl)-piperazin-1-yl]-ethyl}-cyclohexyl)-2-(tetrahydro-pyran-4-yl)-acetamide
CID 67125771
trans-N-(4-{2-[4-(6-Methyl-furo[3,2-c]pyridin-4-yl)-piperazin-1-yl]-ethyl}-cyclohexyl)-acetamide
CID 67125808
N-[(3-methoxyphenyl)methyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 70978741
N-[1-(2-fluoro-3-methoxyphenyl)ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 71465508
N-[1-[3-(furan-3-yl)phenyl]ethyl]-2-methyl-6-(3-methyl-1-benzofuran-5-yl)pyrimidin-4-amine
CID 123242362
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[1-(3-methylphenyl)ethyl]pyrimidin-4-amine
CID 123797772
2-methyl-6-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-(3-phenylphenyl)ethyl]pyrimidin-4-amine
CID 127024615

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid?
The IUPAC name of 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid (CID 167821100) is 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid.
What is the SMILES notation for 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid?
The canonical SMILES for 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid is Cc1ccc(C(=O)O)c(NC(C)c2coc3ccccc23)n1.
What is the InChIKey of 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid?
The InChIKey is DNIAPPHHBDZAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3/c1-10-7-8-13(17(20)21)16(18-10)19-11(2)14-9-22-15-6-4-3-5-12(14)15/h3-9,11H,1-2H3,(H,18,19)(H,20,21).
What are the key properties of 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid?
2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzofuran-3-yl)ethylamino]-6-methylpyridine-3-carboxylic acid is sourced from PubChem (CID 167821100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).