[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid

C19H17BN2O4 — CID 147953274

IUPAC[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
SMILESN#Cc1ccc(CC(=O)NC(Cc2coc3ccccc23)B(O)O)cc1
InChIInChI=1S/C19H17BN2O4/c21-11-14-7-5-13(6-8-14)9-19(23)22-18(20(24)25)10-15-12-26-17-4-2-1-3-16(15)17/h1-8,12,18,24-25H,9-10H2,(H,22,23)
InChIKeyIOAPBTWXHZBVKL-UHFFFAOYSA-N
MW348.17 g/mol
LogP1.59
Rot. Bonds6

About [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid (PubChem CID 147953274) has the molecular formula C19H17BN2O4 and a molecular weight of 348.17 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
PubChem CID147953274
Molecular FormulaC19H17BN2O4
Molecular Weight348.17 g/mol
Exact Mass348.13
IUPAC Name[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid
SMILESN#Cc1ccc(CC(=O)NC(Cc2coc3ccccc23)B(O)O)cc1
InChIInChI=1S/C19H17BN2O4/c21-11-14-7-5-13(6-8-14)9-19(23)22-18(20(24)25)10-15-12-26-17-4-2-1-3-16(15)17/h1-8,12,18,24-25H,9-10H2,(H,22,23)
InChIKeyIOAPBTWXHZBVKL-UHFFFAOYSA-N
XLogP1.59
TPSA106.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.17
LogP ≤ 51.59
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
[2-(1-benzofuran-3-yl)-1-[[2-(2,6-dichlorophenyl)acetyl]amino]ethyl]boronic acid
CID 145054166
[2-(1-benzofuran-3-yl)-1-(3-pyridin-4-ylpropanoylamino)ethyl]boronic acid
CID 78135486
[(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-spiro[2,3-dihydrochromene-4,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360965
[2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 175360912
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-spiro[2,4-dihydrochromene-3,1'-cyclobutane]-6-ylacetyl)amino]ethyl]boronic acid
CID 166523939
[2-(1-benzofuran-3-yl)-1-[3-(2-oxopyrrolidin-1-yl)propanoylamino]ethyl]boronic acid
CID 145054027
[(1R)-2-(1-benzofuran-3-yl)-1-[[2-(8-oxospiro[5,7-dihydroindolizine-6,1'-cyclopropane]-2-yl)acetyl]amino]ethyl]boronic acid
CID 175766332
[(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

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid (CID 147953274) is [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid is N#Cc1ccc(CC(=O)NC(Cc2coc3ccccc23)B(O)O)cc1.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid?
The InChIKey is IOAPBTWXHZBVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BN2O4/c21-11-14-7-5-13(6-8-14)9-19(23)22-18(20(24)25)10-15-12-26-17-4-2-1-3-16(15)17/h1-8,12,18,24-25H,9-10H2,(H,22,23).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid has a molecular weight of 348.17 g/mol, XLogP of 1.59, 6 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-[[2-(4-cyanophenyl)acetyl]amino]ethyl]boronic acid is sourced from PubChem (CID 147953274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).