N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide

C21H25BN2O3 — CID 145046599

IUPACN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)B(O)C3)C(C)(C)C)c1
InChIInChI=1S/C21H25BN2O3/c1-13-8-14(2)10-17(9-13)20(26)24(21(3,4)5)23-19(25)15-6-7-16-12-22(27)18(16)11-15/h6-11,27H,12H2,1-5H3,(H,23,25)
InChIKeyFQGUOAWDEFPHPB-UHFFFAOYSA-N
MW364.25 g/mol
LogP2.18
Rot. Bonds2

About N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide (PubChem CID 145046599) has the molecular formula C21H25BN2O3 and a molecular weight of 364.25 g/mol. Its IUPAC name is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide.

Molecular Properties

Compound NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
PubChem CID145046599
Molecular FormulaC21H25BN2O3
Molecular Weight364.25 g/mol
Exact Mass364.20
IUPAC NameN'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)B(O)C3)C(C)(C)C)c1
InChIInChI=1S/C21H25BN2O3/c1-13-8-14(2)10-17(9-13)20(26)24(21(3,4)5)23-19(25)15-6-7-16-12-22(27)18(16)11-15/h6-11,27H,12H2,1-5H3,(H,23,25)
InChIKeyFQGUOAWDEFPHPB-UHFFFAOYSA-N
XLogP2.18
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.25
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide with MolForge

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

Launch Full Analysis

Related Compounds

N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-2,3-dihydro-1,4-benzodioxine-6-carbohydrazide
CID 101222391
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)-3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 90442205
2-acetyl-N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2,3,1-benzodiazaborinine-6-carbohydrazide
CID 131746786
[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
N-tert-butyl-N'-(1-hydroxy-3H-2,1-benzoxaborole-6-carbonyl)-4,6-dimethylpyrimidine-2-carbohydrazide
CID 86281660
N-tert-butyl-N'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
N'-tert-butyl-4-(2,3-dibromophenyl)-N'-(3,5-dimethylbenzoyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzohydrazide
CID 141498218
N'-tert-butyl-N'-(4-chlorobenzoyl)-3-methylbenzohydrazide
CID 23164401
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-benzofuran-2-carbohydrazide
CID 59992458

Frequently Asked Questions

What is the IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide?
The IUPAC name of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide (CID 145046599) is N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide.
What is the SMILES notation for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide?
The canonical SMILES for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc3c(c2)B(O)C3)C(C)(C)C)c1.
What is the InChIKey of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide?
The InChIKey is FQGUOAWDEFPHPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O3/c1-13-8-14(2)10-17(9-13)20(26)24(21(3,4)5)23-19(25)15-6-7-16-12-22(27)18(16)11-15/h6-11,27H,12H2,1-5H3,(H,23,25).
What are the key properties of N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide?
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide has a molecular weight of 364.25 g/mol, XLogP of 2.18, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide is sourced from PubChem (CID 145046599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).