(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide

C20H22BrN3O3 — CID 6294058

IUPAC(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
SMILESC/C(CC(=O)Nc1cccc(C)c1)=N/NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C20H22BrN3O3/c1-13-5-4-6-16(9-13)22-19(25)11-15(3)23-24-20(26)12-27-18-8-7-14(2)10-17(18)21/h4-10H,11-12H2,1-3H3,(H,22,25)(H,24,26)/b23-15-
InChIKeyYGKCEQSRKAGHAW-HAHDFKILSA-N
MW432.32 g/mol
LogP3.97
Rot. Bonds7

About (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide

(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide (PubChem CID 6294058) has the molecular formula C20H22BrN3O3 and a molecular weight of 432.32 g/mol. Its IUPAC name is (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide.

Molecular Properties

Compound Name(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
PubChem CID6294058
Molecular FormulaC20H22BrN3O3
Molecular Weight432.32 g/mol
Exact Mass431.08
IUPAC Name(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
SMILESC/C(CC(=O)Nc1cccc(C)c1)=N/NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C20H22BrN3O3/c1-13-5-4-6-16(9-13)22-19(25)11-15(3)23-24-20(26)12-27-18-8-7-14(2)10-17(18)21/h4-10H,11-12H2,1-3H3,(H,22,25)(H,24,26)/b23-15-
InChIKeyYGKCEQSRKAGHAW-HAHDFKILSA-N
XLogP3.97
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.32
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6322490
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-bromophenyl)butanamide
CID 3635188
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 3105733
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide
CID 7219126
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide
CID 5067981
2-(2-bromo-4-methylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1008619
N-[3-[acetyl(methyl)amino]phenyl]-2-(2-bromo-4-methylphenoxy)acetamide
CID 46761825
3-bromo-4-[2-(3-methylanilino)-2-oxoethoxy]benzoic acid
CID 8707266
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N,N-dimethylbenzamide
CID 17231792
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
3-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-N-ethylbenzamide
CID 17230671

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide?
The IUPAC name of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide (CID 6294058) is (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide.
What is the SMILES notation for (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide?
The canonical SMILES for (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide is C/C(CC(=O)Nc1cccc(C)c1)=N/NC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide?
The InChIKey is YGKCEQSRKAGHAW-HAHDFKILSA-N. The full InChI is InChI=1S/C20H22BrN3O3/c1-13-5-4-6-16(9-13)22-19(25)11-15(3)23-24-20(26)12-27-18-8-7-14(2)10-17(18)21/h4-10H,11-12H2,1-3H3,(H,22,25)(H,24,26)/b23-15-.
What are the key properties of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide?
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide has a molecular weight of 432.32 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide is sourced from PubChem (CID 6294058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).