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

C21H25BN4O3 — CID 140707502

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)C=NNB3O)C(C)(C)C)c1
InChIInChI=1S/C21H25BN4O3/c1-13-8-14(2)10-16(9-13)20(28)26(21(3,4)5)24-19(27)15-6-7-18-17(11-15)12-23-25-22(18)29/h6-12,25,29H,1-5H3,(H,24,27)
InChIKeyLXWUJSWUUJNQNO-UHFFFAOYSA-N
MW392.27 g/mol
LogP1.51
Rot. Bonds2

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

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide (PubChem CID 140707502) has the molecular formula C21H25BN4O3 and a molecular weight of 392.27 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide
PubChem CID140707502
Molecular FormulaC21H25BN4O3
Molecular Weight392.27 g/mol
Exact Mass392.20
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)C=NNB3O)C(C)(C)C)c1
InChIInChI=1S/C21H25BN4O3/c1-13-8-14(2)10-16(9-13)20(28)26(21(3,4)5)24-19(27)15-6-7-18-17(11-15)12-23-25-22(18)29/h6-12,25,29H,1-5H3,(H,24,27)
InChIKeyLXWUJSWUUJNQNO-UHFFFAOYSA-N
XLogP1.51
TPSA94.03 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.27
LogP ≤ 51.51
H-Bond Donors ≤ 53
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

2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide
CID 131746786
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
CID 145046599
N-tert-butyl-1-hydroxy-N'-(3-methoxy-2-methylbenzoyl)-2H-2,3,1-benzodiazaborinine-7-carbohydrazide
CID 131746789
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90442205
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]phenyl] acetate
CID 19367923
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
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'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N-tert-butyl-N'-[cyclopenta-2,4-dien-1-ylidene(hydroxy)methyl]-3,5-dimethylbenzohydrazide
CID 3764163
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide (CID 140707502) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)C=NNB3O)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide?
The InChIKey is LXWUJSWUUJNQNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN4O3/c1-13-8-14(2)10-16(9-13)20(28)26(21(3,4)5)24-19(27)15-6-7-18-17(11-15)12-23-25-22(18)29/h6-12,25,29H,1-5H3,(H,24,27).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide has a molecular weight of 392.27 g/mol, XLogP of 1.51, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide is sourced from PubChem (CID 140707502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).