3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid

C20H22N2O4 — CID 22615056

IUPAC3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C20H22N2O4/c1-2-15-18-16(7-3-8-17(18)26-19(15)20(23)24)25-11-5-10-22-13-14-6-4-9-21-12-14/h3-4,6-9,12,22H,2,5,10-11,13H2,1H3,(H,23,24)
InChIKeyIMUSCGZZDRGSKX-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.65
Rot. Bonds9

About 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid

3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid (PubChem CID 22615056) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
PubChem CID22615056
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid
SMILESCCc1c(C(=O)O)oc2cccc(OCCCNCc3cccnc3)c12
InChIInChI=1S/C20H22N2O4/c1-2-15-18-16(7-3-8-17(18)26-19(15)20(23)24)25-11-5-10-22-13-14-6-4-9-21-12-14/h3-4,6-9,12,22H,2,5,10-11,13H2,1H3,(H,23,24)
InChIKeyIMUSCGZZDRGSKX-UHFFFAOYSA-N
XLogP3.65
TPSA84.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-methyl-4-[3-(2-pyridin-3-ylethylamino)propoxy]-1-benzofuran-2-carboxylate
CID 510561
3-[[3-methyl-2-(2-phenylethylsulfanylmethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615022
2-[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]-N-propan-2-yl-1,3-oxazole-4-carboxamide
CID 68655897
ethyl 7-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-carboxylate
CID 68656626
3-[[3-methyl-2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614962
3-[[3-methyl-2-[(2,4,6-trifluorophenoxy)methyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22614968
3-[[2-[3-(3-fluorophenoxy)propyl]-3-methyl-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615001
2-[5-[[3-methyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-yl]methoxy]-1-benzofuran-2-yl]propan-2-ol
CID 22615075
3-[2-(pyridin-3-ylmethylamino)ethoxy]benzoic acid
CID 103236276
N-phenyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1H-indole-2-carboxamide
CID 46934765
3-[[3-methyl-2-[[2-(2,2,2-trifluoroethoxymethyl)-1-benzofuran-5-yl]oxymethyl]-1-benzofuran-4-yl]oxy]-N-(pyridin-3-ylmethyl)propan-1-amine
CID 22615031
4-chloro-N-(pyridin-3-ylmethyl)butan-1-amine
CID 106844346

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid?
The IUPAC name of 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid (CID 22615056) is 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid.
What is the SMILES notation for 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid?
The canonical SMILES for 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid is CCc1c(C(=O)O)oc2cccc(OCCCNCc3cccnc3)c12.
What is the InChIKey of 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid?
The InChIKey is IMUSCGZZDRGSKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-15-18-16(7-3-8-17(18)26-19(15)20(23)24)25-11-5-10-22-13-14-6-4-9-21-12-14/h3-4,6-9,12,22H,2,5,10-11,13H2,1H3,(H,23,24).
What are the key properties of 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid?
3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid has a molecular weight of 354.41 g/mol, XLogP of 3.65, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[3-(pyridin-3-ylmethylamino)propoxy]-1-benzofuran-2-carboxylic acid is sourced from PubChem (CID 22615056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).