[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid

C21H25BN2O5 — CID 131746766

IUPAC[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B(O)O)c(C=O)c2)C(C)(C)C)c1
InChIInChI=1S/C21H25BN2O5/c1-13-8-14(2)10-16(9-13)20(27)24(21(3,4)5)23-19(26)15-6-7-18(22(28)29)17(11-15)12-25/h6-12,28-29H,1-5H3,(H,23,26)
InChIKeyDNZVXSZJLLSZIL-UHFFFAOYSA-N
MW396.25 g/mol
LogP1.38
Rot. Bonds4

About [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid

[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid (PubChem CID 131746766) has the molecular formula C21H25BN2O5 and a molecular weight of 396.25 g/mol. Its IUPAC name is [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid.

Molecular Properties

Compound Name[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid
PubChem CID131746766
Molecular FormulaC21H25BN2O5
Molecular Weight396.25 g/mol
Exact Mass396.19
IUPAC Name[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid
SMILESCc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B(O)O)c(C=O)c2)C(C)(C)C)c1
InChIInChI=1S/C21H25BN2O5/c1-13-8-14(2)10-16(9-13)20(27)24(21(3,4)5)23-19(26)15-6-7-18(22(28)29)17(11-15)12-25/h6-12,28-29H,1-5H3,(H,23,26)
InChIKeyDNZVXSZJLLSZIL-UHFFFAOYSA-N
XLogP1.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.25
LogP ≤ 51.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(3,5-dimethylbenzoyl)-[(3R)-2,2-dimethylpentan-3-yl]amino]carbamoyl]-2-formylphenyl]boronic acid
CID 131746824
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-3,5-dimethyl-N'-(3-methylbenzoyl)benzohydrazide
CID 70428537
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-N'-(3,5-dimethylbenzoyl)-7-hydroxy-7-borabicyclo[4.2.0]octa-1(6),2,4-triene-4-carbohydrazide
CID 145046599
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'-(2-chlorobenzoyl)-3,5-dimethylbenzohydrazide
CID 118974776
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)-2,4,6-trifluorobenzohydrazide
CID 154480486
N'-tert-butyl-N'-(3,5-dimethylbenzoyl)-1-hydroxy-2H-2,3,1-benzodiazaborinine-6-carbohydrazide
CID 140707502

Frequently Asked Questions

What is the IUPAC name of [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid?
The IUPAC name of [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid (CID 131746766) is [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid.
What is the SMILES notation for [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid?
The canonical SMILES for [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid is Cc1cc(C)cc(C(=O)N(NC(=O)c2ccc(B(O)O)c(C=O)c2)C(C)(C)C)c1.
What is the InChIKey of [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid?
The InChIKey is DNZVXSZJLLSZIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BN2O5/c1-13-8-14(2)10-16(9-13)20(27)24(21(3,4)5)23-19(26)15-6-7-18(22(28)29)17(11-15)12-25/h6-12,28-29H,1-5H3,(H,23,26).
What are the key properties of [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid?
[4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid has a molecular weight of 396.25 g/mol, XLogP of 1.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[tert-butyl-(3,5-dimethylbenzoyl)amino]carbamoyl]-2-formylphenyl]boronic acid is sourced from PubChem (CID 131746766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).