N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide

C18H18B2N2O6 — CID 155529885

IUPACN,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H18B2N2O6/c23-17(21-13-3-1-11-9-27-19(25)15(11)7-13)5-6-18(24)22-14-4-2-12-10-28-20(26)16(12)8-14/h1-4,7-8,25-26H,5-6,9-10H2,(H,21,23)(H,22,24)
InChIKeyYSKAMRMNCLLBOC-UHFFFAOYSA-N
MW379.97 g/mol
LogP-0.52
Rot. Bonds5

About N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide

N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide (PubChem CID 155529885) has the molecular formula C18H18B2N2O6 and a molecular weight of 379.97 g/mol. Its IUPAC name is N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide.

Molecular Properties

Compound NameN,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide
PubChem CID155529885
Molecular FormulaC18H18B2N2O6
Molecular Weight379.97 g/mol
Exact Mass380.14
IUPAC NameN,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide
SMILESO=C(CCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2
InChIInChI=1S/C18H18B2N2O6/c23-17(21-13-3-1-11-9-27-19(25)15(11)7-13)5-6-18(24)22-14-4-2-12-10-28-20(26)16(12)8-14/h1-4,7-8,25-26H,5-6,9-10H2,(H,21,23)(H,22,24)
InChIKeyYSKAMRMNCLLBOC-UHFFFAOYSA-N
XLogP-0.52
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.97
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide 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'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide?
The IUPAC name of N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide (CID 155529885) is N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide.
What is the SMILES notation for N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide?
The canonical SMILES for N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide is O=C(CCC(=O)Nc1ccc2c(c1)B(O)OC2)Nc1ccc2c(c1)B(O)OC2.
What is the InChIKey of N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide?
The InChIKey is YSKAMRMNCLLBOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18B2N2O6/c23-17(21-13-3-1-11-9-27-19(25)15(11)7-13)5-6-18(24)22-14-4-2-12-10-28-20(26)16(12)8-14/h1-4,7-8,25-26H,5-6,9-10H2,(H,21,23)(H,22,24).
What are the key properties of N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide?
N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide has a molecular weight of 379.97 g/mol, XLogP of -0.52, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-bis(1-hydroxy-3H-2,1-benzoxaborol-6-yl)butanediamide is sourced from PubChem (CID 155529885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).