3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide

C20H22BrN3O3 — CID 3482364

IUPAC3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide
SMILESCC(=CC(=O)Nc1ccccc1C)NNC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C20H22BrN3O3/c1-13-6-4-5-7-18(13)22-19(25)11-15(3)23-24-20(26)12-27-16-8-9-17(21)14(2)10-16/h4-11,23H,12H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyBFULKAGOHHZLFX-UHFFFAOYSA-N
MW432.32 g/mol
LogP3.61
Rot. Bonds7

About 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide

3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide (PubChem CID 3482364) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide.

Molecular Properties

Compound Name3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide
PubChem CID3482364
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide
SMILESCC(=CC(=O)Nc1ccccc1C)NNC(=O)COc1ccc(Br)c(C)c1
InChIInChI=1S/C20H22BrN3O3/c1-13-6-4-5-7-18(13)22-19(25)11-15(3)23-24-20(26)12-27-16-8-9-17(21)14(2)10-16/h4-11,23H,12H2,1-3H3,(H,22,25)(H,24,26)
InChIKeyBFULKAGOHHZLFX-UHFFFAOYSA-N
XLogP3.61
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide 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-[[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamothioyl]acetamide
CID 4922762
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-ethylphenoxy)acetohydrazide
CID 3376998
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-naphthalen-1-ylacetohydrazide
CID 3397636
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
2-(4-bromo-3-methylphenoxy)-N-[2-(2-phenoxyethoxy)phenyl]acetamide
CID 17130878
(E)-N'-[2-(4-bromo-3-methylphenoxy)acetyl]-3-(4-methylphenyl)prop-2-enehydrazide
CID 6121079
N'-[2-(4-bromo-3-methylphenoxy)acetyl]naphthalene-1-carbohydrazide
CID 5210988
tert-butyl N-[[2-(4-bromo-3-methylphenoxy)acetyl]amino]carbamate
CID 17385948
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-prop-2-enoxybenzohydrazide
CID 4929141
3-[2-(2-naphthalen-2-yloxyacetyl)hydrazinyl]-N-propan-2-ylbut-2-enamide
CID 170922745
2-(4-bromo-3-methylphenoxy)-N-(4-methoxyphenyl)acetamide
CID 1010190
2-(4-methylphenoxy)-N-(2-methylphenyl)acetamide
CID 836156

Frequently Asked Questions

What is the IUPAC name of 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide?
The IUPAC name of 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide (CID 3482364) is 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide.
What is the SMILES notation for 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide?
The canonical SMILES for 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide is CC(=CC(=O)Nc1ccccc1C)NNC(=O)COc1ccc(Br)c(C)c1.
What is the InChIKey of 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide?
The InChIKey is BFULKAGOHHZLFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-13-6-4-5-7-18(13)22-19(25)11-15(3)23-24-20(26)12-27-16-8-9-17(21)14(2)10-16/h4-11,23H,12H2,1-3H3,(H,22,25)(H,24,26).
What are the key properties of 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide?
3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide has a molecular weight of 432.32 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[2-(4-bromo-3-methylphenoxy)acetyl]hydrazinyl]-N-(2-methylphenyl)but-2-enamide is sourced from PubChem (CID 3482364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).