[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid

C19H23BN2O4 — CID 20651358

IUPAC[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1cccc(CN2CCN(c3cccc4c3OCCO4)CC2)c1
InChIInChI=1S/C19H23BN2O4/c23-20(24)16-4-1-3-15(13-16)14-21-7-9-22(10-8-21)17-5-2-6-18-19(17)26-12-11-25-18/h1-6,13,23-24H,7-12,14H2
InChIKeyYJTAIPZGUVIINM-UHFFFAOYSA-N
MW354.22 g/mol
LogP0.46
Rot. Bonds4

About [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid

[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid (PubChem CID 20651358) has the molecular formula C19H23BN2O4 and a molecular weight of 354.22 g/mol. Its IUPAC name is [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid.

Molecular Properties

Compound Name[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
PubChem CID20651358
Molecular FormulaC19H23BN2O4
Molecular Weight354.22 g/mol
Exact Mass354.18
IUPAC Name[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid
SMILESOB(O)c1cccc(CN2CCN(c3cccc4c3OCCO4)CC2)c1
InChIInChI=1S/C19H23BN2O4/c23-20(24)16-4-1-3-15(13-16)14-21-7-9-22(10-8-21)17-5-2-6-18-19(17)26-12-11-25-18/h1-6,13,23-24H,7-12,14H2
InChIKeyYJTAIPZGUVIINM-UHFFFAOYSA-N
XLogP0.46
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.22
LogP ≤ 50.46
H-Bond Donors ≤ 52
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 [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid?
The IUPAC name of [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid (CID 20651358) is [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid.
What is the SMILES notation for [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid?
The canonical SMILES for [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid is OB(O)c1cccc(CN2CCN(c3cccc4c3OCCO4)CC2)c1.
What is the InChIKey of [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid?
The InChIKey is YJTAIPZGUVIINM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23BN2O4/c23-20(24)16-4-1-3-15(13-16)14-21-7-9-22(10-8-21)17-5-2-6-18-19(17)26-12-11-25-18/h1-6,13,23-24H,7-12,14H2.
What are the key properties of [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid?
[3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid has a molecular weight of 354.22 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(2,3-dihydro-1,4-benzodioxin-5-yl)piperazin-1-yl]methyl]phenyl]boronic acid is sourced from PubChem (CID 20651358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).