[(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid

C17H22BN3O4 — CID 163765947

IUPAC[(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid
SMILESO=C(CCN1CCNCC1)N/C(=C/c1coc2ccccc12)B(O)O
InChIInChI=1S/C17H22BN3O4/c22-17(5-8-21-9-6-19-7-10-21)20-16(18(23)24)11-13-12-25-15-4-2-1-3-14(13)15/h1-4,11-12,19,23-24H,5-10H2,(H,20,22)/b16-11+
InChIKeyMCHDOBVQFYRTQL-LFIBNONCSA-N
MW343.19 g/mol
LogP0.20
Rot. Bonds6

About [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid

[(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid (PubChem CID 163765947) has the molecular formula C17H22BN3O4 and a molecular weight of 343.19 g/mol. Its IUPAC name is [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid.

Molecular Properties

Compound Name[(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid
PubChem CID163765947
Molecular FormulaC17H22BN3O4
Molecular Weight343.19 g/mol
Exact Mass343.17
IUPAC Name[(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid
SMILESO=C(CCN1CCNCC1)N/C(=C/c1coc2ccccc12)B(O)O
InChIInChI=1S/C17H22BN3O4/c22-17(5-8-21-9-6-19-7-10-21)20-16(18(23)24)11-13-12-25-15-4-2-1-3-14(13)15/h1-4,11-12,19,23-24H,5-10H2,(H,20,22)/b16-11+
InChIKeyMCHDOBVQFYRTQL-LFIBNONCSA-N
XLogP0.20
TPSA97.97 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 50.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid?
The IUPAC name of [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid (CID 163765947) is [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid.
What is the SMILES notation for [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid?
The canonical SMILES for [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid is O=C(CCN1CCNCC1)N/C(=C/c1coc2ccccc12)B(O)O.
What is the InChIKey of [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid?
The InChIKey is MCHDOBVQFYRTQL-LFIBNONCSA-N. The full InChI is InChI=1S/C17H22BN3O4/c22-17(5-8-21-9-6-19-7-10-21)20-16(18(23)24)11-13-12-25-15-4-2-1-3-14(13)15/h1-4,11-12,19,23-24H,5-10H2,(H,20,22)/b16-11+.
What are the key properties of [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid?
[(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid has a molecular weight of 343.19 g/mol, XLogP of 0.20, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-2-(1-benzofuran-3-yl)-1-(3-piperazin-1-ylpropanoylamino)ethenyl]boronic acid is sourced from PubChem (CID 163765947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).