N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide

C19H20N2O3 — CID 75493606

IUPACN-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide
SMILESCCCN(C(=O)c1cccc[n+]1[O-])C(C)c1cc2ccccc2o1
InChIInChI=1S/C19H20N2O3/c1-3-11-20(19(22)16-9-6-7-12-21(16)23)14(2)18-13-15-8-4-5-10-17(15)24-18/h4-10,12-14H,3,11H2,1-2H3
InChIKeyJDKHWLUPXDBFNS-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.68
Rot. Bonds5

About N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide

N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide (PubChem CID 75493606) has the molecular formula C19H20N2O3 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide.

Molecular Properties

Compound NameN-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide
PubChem CID75493606
Molecular FormulaC19H20N2O3
Molecular Weight324.38 g/mol
Exact Mass324.15
IUPAC NameN-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide
SMILESCCCN(C(=O)c1cccc[n+]1[O-])C(C)c1cc2ccccc2o1
InChIInChI=1S/C19H20N2O3/c1-3-11-20(19(22)16-9-6-7-12-21(16)23)14(2)18-13-15-8-4-5-10-17(15)24-18/h4-10,12-14H,3,11H2,1-2H3
InChIKeyJDKHWLUPXDBFNS-UHFFFAOYSA-N
XLogP3.68
TPSA60.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-[1-(1-benzofuran-2-yl)ethyl]-5-nitro-N-propylfuran-2-carboxamide
CID 60569015
N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-6-oxo-N-propyl-1H-pyridazine-3-carboxamide
CID 94486607
(2S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-1,4-dioxane-2-carboxamide
CID 94486627
(2R)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-N-propyl-1,4-dioxane-2-carboxamide
CID 94486629
2-[2-[[(1R)-1-(1-benzofuran-2-yl)ethyl]-propylamino]-2-oxoethyl]sulfanylacetamide
CID 94486660
(3S)-N-[(1R)-1-(1-benzofuran-2-yl)ethyl]-6-oxo-N-propylpiperidine-3-carboxamide
CID 94486704
N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-3-methylbutanamide
CID 60574738
N-[1-(1-benzofuran-2-yl)ethyl]-2-(2-methoxyethylamino)-N-propylacetamide;hydrochloride
CID 119750740
5-amino-N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-2-methylbenzamide
CID 120625514
N-[1-(1-benzofuran-2-yl)ethyl]-N-ethyl-2-(methylamino)acetamide
CID 119748635
N-[1-(1-benzofuran-2-yl)ethyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-propylpropanamide
CID 60569346
N-[1-(1-benzofuran-2-yl)ethyl-methylsulfamoyl]-N-butylbutan-1-amine
CID 55905246

Frequently Asked Questions

What is the IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide?
The IUPAC name of N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide (CID 75493606) is N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide.
What is the SMILES notation for N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide?
The canonical SMILES for N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide is CCCN(C(=O)c1cccc[n+]1[O-])C(C)c1cc2ccccc2o1.
What is the InChIKey of N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide?
The InChIKey is JDKHWLUPXDBFNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O3/c1-3-11-20(19(22)16-9-6-7-12-21(16)23)14(2)18-13-15-8-4-5-10-17(15)24-18/h4-10,12-14H,3,11H2,1-2H3.
What are the key properties of N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide?
N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1-benzofuran-2-yl)ethyl]-1-oxido-N-propylpyridin-1-ium-2-carboxamide is sourced from PubChem (CID 75493606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).