3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide

C21H25BrN2O3 — CID 4500815

IUPAC3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)c(Br)c2)c(C)c1
InChIInChI=1S/C21H25BrN2O3/c1-13-6-9-18(14(2)10-13)27-12-19(25)23-24-20(26)15-7-8-16(17(22)11-15)21(3,4)5/h6-11H,12H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyNHGQCADLXISPCH-UHFFFAOYSA-N
MW433.35 g/mol
LogP4.20
Rot. Bonds4

About 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide

3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide (PubChem CID 4500815) has the molecular formula C21H25BrN2O3 and a molecular weight of 433.35 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
PubChem CID4500815
Molecular FormulaC21H25BrN2O3
Molecular Weight433.35 g/mol
Exact Mass432.10
IUPAC Name3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
SMILESCc1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)c(Br)c2)c(C)c1
InChIInChI=1S/C21H25BrN2O3/c1-13-6-9-18(14(2)10-13)27-12-19(25)23-24-20(26)15-7-8-16(17(22)11-15)21(3,4)5/h6-11H,12H2,1-5H3,(H,23,25)(H,24,26)
InChIKeyNHGQCADLXISPCH-UHFFFAOYSA-N
XLogP4.20
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.35
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500599
3-bromo-4-tert-butyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 3400798
3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide
CID 17356781
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-2-(2,4-dimethylphenoxy)acetohydrazide
CID 4922319
3-bromo-N'-[2-(2-tert-butylphenoxy)acetyl]-4-methylbenzohydrazide
CID 17050926
N'-[2-(2,4-dimethylphenoxy)acetyl]-3,5-dimethylbenzohydrazide
CID 912611
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 909269
3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4502918
4-tert-butyl-N'-[2-(2,5-dimethylphenoxy)acetyl]benzohydrazide
CID 3310075
N'-[2-(2,4-dimethylphenoxy)acetyl]-4-(2-methoxyethoxy)benzohydrazide
CID 17353575
methyl 3-[[[2-(2,4-dimethylphenoxy)acetyl]amino]carbamoyl]benzoate
CID 17175383

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide?
The IUPAC name of 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide (CID 4500815) is 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide is Cc1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)c(Br)c2)c(C)c1.
What is the InChIKey of 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide?
The InChIKey is NHGQCADLXISPCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O3/c1-13-6-9-18(14(2)10-13)27-12-19(25)23-24-20(26)15-7-8-16(17(22)11-15)21(3,4)5/h6-11H,12H2,1-5H3,(H,23,25)(H,24,26).
What are the key properties of 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide?
3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide has a molecular weight of 433.35 g/mol, XLogP of 4.20, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 4500815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).