[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid

C18H19BN2O4 — CID 78135486

IUPAC[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
SMILESO=C(CCc1ccncc1)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H19BN2O4/c22-18(6-5-13-7-9-20-10-8-13)21-17(19(23)24)11-14-12-25-16-4-2-1-3-15(14)16/h1-4,7-10,12,17,23-24H,5-6,11H2,(H,21,22)
InChIKeyAJAJKOLUEYIWCA-UHFFFAOYSA-N
MW338.17 g/mol
LogP1.50
Rot. Bonds7

About [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid (PubChem CID 78135486) has the molecular formula C18H19BN2O4 and a molecular weight of 338.17 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
PubChem CID78135486
Molecular FormulaC18H19BN2O4
Molecular Weight338.17 g/mol
Exact Mass338.14
IUPAC Name[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
SMILESO=C(CCc1ccncc1)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C18H19BN2O4/c22-18(6-5-13-7-9-20-10-8-13)21-17(19(23)24)11-14-12-25-16-4-2-1-3-15(14)16/h1-4,7-10,12,17,23-24H,5-6,11H2,(H,21,22)
InChIKeyAJAJKOLUEYIWCA-UHFFFAOYSA-N
XLogP1.50
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.17
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(1-benzofuran-3-yl)-1-(3-phenylpropanoylamino)ethyl]boronic acid
CID 78135487
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyridin-3-yloxyacetyl)amino]ethyl]boronic acid
CID 140861716
[(1R)-2-(1-benzofuran-3-yl)-1-(3-cyclohexylpropanoylamino)ethyl]boronic acid
CID 71617118
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-[[2-oxo-2-(pyridin-2-ylmethylamino)acetyl]amino]ethyl]boronic acid
CID 174046875
[(1R)-2-(1-benzofuran-3-yl)-1-(pyridin-3-ylsulfonylamino)ethyl]boronic acid
CID 156776837
[2-(1-benzofuran-3-yl)-1-[[2-[methoxy(methyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175583141
[2-(1-benzofuran-3-yl)-1-[[2-[(4-chloro-2-pyridinyl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 175573277
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-[3-(morpholine-4-carbonyl)-2-pyridinyl]acetyl]amino]ethyl]boronic acid
CID 140861715
[(1R)-2-(1-benzofuran-3-yl)-1-[[(3R)-oxolane-3-carbonyl]amino]ethyl]boronic acid
CID 159415789
[(1R)-2-(1-benzofuran-3-yl)-1-(spiro[2.4]heptane-2-carbonylamino)ethyl]boronic acid
CID 175836640
[2-(1-benzofuran-3-yl)-1-[[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoacetyl]amino]ethyl]boronic acid
CID 174046947

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid (CID 78135486) is [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid is O=C(CCc1ccncc1)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid?
The InChIKey is AJAJKOLUEYIWCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19BN2O4/c22-18(6-5-13-7-9-20-10-8-13)21-17(19(23)24)11-14-12-25-16-4-2-1-3-15(14)16/h1-4,7-10,12,17,23-24H,5-6,11H2,(H,21,22).
What are the key properties of [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid has a molecular weight of 338.17 g/mol, XLogP of 1.50, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid is sourced from PubChem (CID 78135486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).