N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

C22H20BNO3 — CID 156587328

IUPACN,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(c1ccc2c(c1)B(O)OC2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
InChIKeyKHPGSFWNOIQUOW-UHFFFAOYSA-N
MW357.22 g/mol
LogP2.75
Rot. Bonds5

About N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide

N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (PubChem CID 156587328) has the molecular formula C22H20BNO3 and a molecular weight of 357.22 g/mol. Its IUPAC name is N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.

Molecular Properties

Compound NameN,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
PubChem CID156587328
Molecular FormulaC22H20BNO3
Molecular Weight357.22 g/mol
Exact Mass357.15
IUPAC NameN,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide
SMILESO=C(c1ccc2c(c1)B(O)OC2)N(Cc1ccccc1)Cc1ccccc1
InChIInChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2
InChIKeyKHPGSFWNOIQUOW-UHFFFAOYSA-N
XLogP2.75
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.22
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The IUPAC name of N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide (CID 156587328) is N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide.
What is the SMILES notation for N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The canonical SMILES for N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is O=C(c1ccc2c(c1)B(O)OC2)N(Cc1ccccc1)Cc1ccccc1.
What is the InChIKey of N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
The InChIKey is KHPGSFWNOIQUOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BNO3/c25-22(19-11-12-20-16-27-23(26)21(20)13-19)24(14-17-7-3-1-4-8-17)15-18-9-5-2-6-10-18/h1-13,26H,14-16H2.
What are the key properties of N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide?
N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide has a molecular weight of 357.22 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dibenzyl-1-hydroxy-3H-2,1-benzoxaborole-6-carboxamide is sourced from PubChem (CID 156587328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).