[2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid

C17H17BN2O4 — CID 140861713

IUPAC[2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccccn1)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H17BN2O4/c21-17(10-13-5-3-4-8-19-13)20-16(18(22)23)9-12-11-24-15-7-2-1-6-14(12)15/h1-8,11,16,22-23H,9-10H2,(H,20,21)
InChIKeyCUJYYYUXFAWLPB-UHFFFAOYSA-N
MW324.15 g/mol
LogP1.11
Rot. Bonds6

About [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid

[2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid (PubChem CID 140861713) has the molecular formula C17H17BN2O4 and a molecular weight of 324.15 g/mol. Its IUPAC name is [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid.

Molecular Properties

Compound Name[2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid
PubChem CID140861713
Molecular FormulaC17H17BN2O4
Molecular Weight324.15 g/mol
Exact Mass324.13
IUPAC Name[2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid
SMILESO=C(Cc1ccccn1)NC(Cc1coc2ccccc12)B(O)O
InChIInChI=1S/C17H17BN2O4/c21-17(10-13-5-3-4-8-19-13)20-16(18(22)23)9-12-11-24-15-7-2-1-6-14(12)15/h1-8,11,16,22-23H,9-10H2,(H,20,21)
InChIKeyCUJYYYUXFAWLPB-UHFFFAOYSA-N
XLogP1.11
TPSA95.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.15
LogP ≤ 51.11
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

N-[(2S)-oxolan-2-ylmethyl]-2,3-diphenylfuro[2,3-b]pyridin-4-amine
CID 11603130
N-[(1Z)-1-(furan-2-yl)-3-oxo-3-{[2-(pyridin-2-yl)ethyl]amino}prop-1-en-2-yl]benzamide
CID 5765256
(-)-Dimethyl-{2-[3-((R)-1-pyridin-2-yl-ethyl)-benzofuran-2-yl]-ethyl}-amine
CID 44247935
3-(Benzofuran-2-ylmethylene)anabaseine
CID 10338609
N-[2-(5-Methoxy-2-pyridin-3-ylmethyl-benzofuran-3-yl)-ethyl]-acetamide
CID 11088627
3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11164277
5-fluoro-3-(1-(2-(5-fluorobenzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11188108
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-5-fluoro-1H-indole
CID 11245340
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-1H-indole
CID 11416598
3-(1-(2-(benzofuran-3-yl)ethyl)-1,2,3,6-tetrahydropyridin-4-yl)-6-fluoro-1H-indole
CID 11428376
Benzofuran-3-yl(4-fluoro-4-(((5-methylpyridin-2-yl)methylamino)methyl)piperidin-1-yl)methanone
CID 42606573
[(1R)-2-(1-benzofuran-3-yl)-1-[(2-pyrimidin-2-ylacetyl)amino]ethyl]boronic acid
CID 140861690

Frequently Asked Questions

What is the IUPAC name of [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid?
The IUPAC name of [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid (CID 140861713) is [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid.
What is the SMILES notation for [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid?
The canonical SMILES for [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid is O=C(Cc1ccccn1)NC(Cc1coc2ccccc12)B(O)O.
What is the InChIKey of [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid?
The InChIKey is CUJYYYUXFAWLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BN2O4/c21-17(10-13-5-3-4-8-19-13)20-16(18(22)23)9-12-11-24-15-7-2-1-6-14(12)15/h1-8,11,16,22-23H,9-10H2,(H,20,21).
What are the key properties of [2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid?
[2-(1-benzofuran-3-yl)-1-[(2-pyridin-2-ylacetyl)amino]ethyl]boronic acid has a molecular weight of 324.15 g/mol, XLogP of 1.11, 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-pyridin-2-ylacetyl)amino]ethyl]boronic acid is sourced from PubChem (CID 140861713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).