1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine

C18H20B2N2O4 — CID 86573308

IUPAC1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
SMILESOB1OC(N2CCN(C3OB(O)c4ccccc43)CC2)c2ccccc21
InChIInChI=1S/C18H20B2N2O4/c23-19-15-7-3-1-5-13(15)17(25-19)21-9-11-22(12-10-21)18-14-6-2-4-8-16(14)20(24)26-18/h1-8,17-18,23-24H,9-12H2
InChIKeyDXZQBHJXVXKYJB-UHFFFAOYSA-N
MW349.99 g/mol
LogP-0.56
Rot. Bonds2

About 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine

1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine (PubChem CID 86573308) has the molecular formula C18H20B2N2O4 and a molecular weight of 349.99 g/mol. Its IUPAC name is 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine.

Molecular Properties

Compound Name1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
PubChem CID86573308
Molecular FormulaC18H20B2N2O4
Molecular Weight349.99 g/mol
Exact Mass350.16
IUPAC Name1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
SMILESOB1OC(N2CCN(C3OB(O)c4ccccc43)CC2)c2ccccc21
InChIInChI=1S/C18H20B2N2O4/c23-19-15-7-3-1-5-13(15)17(25-19)21-9-11-22(12-10-21)18-14-6-2-4-8-16(14)20(24)26-18/h1-8,17-18,23-24H,9-12H2
InChIKeyDXZQBHJXVXKYJB-UHFFFAOYSA-N
XLogP-0.56
TPSA65.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.99
LogP ≤ 5-0.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(4-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
CID 168276528
1-(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperidine
CID 86573275
N-ethyl-N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]ethanamine
CID 59008776
1-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-4-methylpiperazine
CID 59008800
diethyl-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-methylazanium
CID 59008808
4-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]morpholine
CID 59855530
N-[[3-(5-fluoro-3H-2,1-benzoxaborol-1-yl)phenyl]methyl]-N-methylethanamine
CID 68018919
1,4-bis(5-fluoro-1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine
CID 102498353
N-benzyl-N-phenylmethoxy-2-piperidin-1-ylethanamine
CID 17835961
7-((4-Methylpiperazin-1-yl)methyl)benzo[c][1,2]oxaborol-1(3H)-ol
CID 58404018
(2-(Benzo[c][1,2]oxaborol-1(3H)-yl)phenyl)-N,N-dimethylmethanamine
CID 59855542
1-Benzyl-4-phenylmethoxypiperazine
CID 142689173

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
The IUPAC name of 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine (CID 86573308) is 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine.
What is the SMILES notation for 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
The canonical SMILES for 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine is OB1OC(N2CCN(C3OB(O)c4ccccc43)CC2)c2ccccc21.
What is the InChIKey of 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
The InChIKey is DXZQBHJXVXKYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20B2N2O4/c23-19-15-7-3-1-5-13(15)17(25-19)21-9-11-22(12-10-21)18-14-6-2-4-8-16(14)20(24)26-18/h1-8,17-18,23-24H,9-12H2.
What are the key properties of 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine?
1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine has a molecular weight of 349.99 g/mol, XLogP of -0.56, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(1-hydroxy-3H-2,1-benzoxaborol-3-yl)piperazine is sourced from PubChem (CID 86573308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).