2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide

C23H27BN4O4 — CID 131746786

IUPAC2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide
SMILESCC(=O)N1N=Cc2cc(C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)ccc2B1O
InChIInChI=1S/C23H27BN4O4/c1-14-9-15(2)11-18(10-14)22(31)27(23(4,5)6)26-21(30)17-7-8-20-19(12-17)13-25-28(16(3)29)24(20)32/h7-13,32H,1-6H3,(H,26,30)
InChIKeyZBHMBIZMNYYTMF-UHFFFAOYSA-N
MW434.31 g/mol
LogP1.77
Rot. Bonds2

About 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide

2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide (PubChem CID 131746786) has the molecular formula C23H27BN4O4 and a molecular weight of 434.31 g/mol. Its IUPAC name is 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide.

Molecular Properties

Compound Name2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide
PubChem CID131746786
Molecular FormulaC23H27BN4O4
Molecular Weight434.31 g/mol
Exact Mass434.21
IUPAC Name2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide
SMILESCC(=O)N1N=Cc2cc(C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)ccc2B1O
InChIInChI=1S/C23H27BN4O4/c1-14-9-15(2)11-18(10-14)22(31)27(23(4,5)6)26-21(30)17-7-8-20-19(12-17)13-25-28(16(3)29)24(20)32/h7-13,32H,1-6H3,(H,26,30)
InChIKeyZBHMBIZMNYYTMF-UHFFFAOYSA-N
XLogP1.77
TPSA102.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.31
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide
CID 140707502
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
CID 145046599
aniline;azane;[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid;N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2-phenyl-2,3,1-benzodiazaborinine-6-carbohydrazide;ethanol
CID 157308377
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90442205
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl] acetate
CID 19367923
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391
N'-tert-butyl-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid
CID 131746766
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
N-tert-butyl-N'-(4-tert-butylbenzoyl)-3-methylbenzohydrazide
CID 70427413
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,4,6-trifluorobenzohydrazide
CID 154480486

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide?
The IUPAC name of 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide (CID 131746786) is 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide.
What is the SMILES notation for 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide?
The canonical SMILES for 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide is CC(=O)N1N=Cc2cc(C(=O)NN(C(=O)c3cc(C)cc(C)c3)C(C)(C)C)ccc2B1O.
What is the InChIKey of 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide?
The InChIKey is ZBHMBIZMNYYTMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27BN4O4/c1-14-9-15(2)11-18(10-14)22(31)27(23(4,5)6)26-21(30)17-7-8-20-19(12-17)13-25-28(16(3)29)24(20)32/h7-13,32H,1-6H3,(H,26,30).
What are the key properties of 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide?
2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide has a molecular weight of 434.31 g/mol, XLogP of 1.77, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide is sourced from PubChem (CID 131746786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).