N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide

C22H27BrN2O3 — CID 3329644

IUPACN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C22H27BrN2O3/c1-14(2)16-8-11-19(18(23)12-16)28-13-20(26)24-25-21(27)15-6-9-17(10-7-15)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyKWIQQIRDWKJOOM-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.71
Rot. Bonds5

About N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide

N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide (PubChem CID 3329644) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide.

Molecular Properties

Compound NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
PubChem CID3329644
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC NameN'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1
InChIInChI=1S/C22H27BrN2O3/c1-14(2)16-8-11-19(18(23)12-16)28-13-20(26)24-25-21(27)15-6-9-17(10-7-15)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyKWIQQIRDWKJOOM-UHFFFAOYSA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.71
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

N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-butan-2-yloxybenzohydrazide
CID 17141442
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-3-ethoxybenzohydrazide
CID 4957576
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 4922284
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
N-[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 5120298
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dichlorobenzohydrazide
CID 17133652
2-(2-bromo-4-propan-2-ylphenoxy)-N-propan-2-ylacetamide
CID 19202796
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 17189667
N-[[(4-tert-butylbenzoyl)amino]carbamothioyl]-2-(2,4-dibromophenoxy)acetamide
CID 3341936
N-[[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353957

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide?
The IUPAC name of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide (CID 3329644) is N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide.
What is the SMILES notation for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide?
The canonical SMILES for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide is CC(C)c1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)cc2)c(Br)c1.
What is the InChIKey of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide?
The InChIKey is KWIQQIRDWKJOOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-14(2)16-8-11-19(18(23)12-16)28-13-20(26)24-25-21(27)15-6-9-17(10-7-15)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide?
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide has a molecular weight of 447.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide is sourced from PubChem (CID 3329644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).