(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide

C17H24BrN3O3 — CID 7219126

IUPAC(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)C/C(C)=N\NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C17H24BrN3O3/c1-5-12(3)19-16(22)9-13(4)20-21-17(23)10-24-15-7-6-11(2)8-14(15)18/h6-8,12H,5,9-10H2,1-4H3,(H,19,22)(H,21,23)/b20-13-/t12-/m0/s1
InChIKeyQYYVRADCSLJJOF-HLBVEJKMSA-N
MW398.30 g/mol
LogP2.93
Rot. Bonds8

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

(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide (PubChem CID 7219126) has the molecular formula C17H24BrN3O3 and a molecular weight of 398.30 g/mol. Its IUPAC name is (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide.

Molecular Properties

Compound Name(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide
PubChem CID7219126
Molecular FormulaC17H24BrN3O3
Molecular Weight398.30 g/mol
Exact Mass397.10
IUPAC Name(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide
SMILESCC[C@H](C)NC(=O)C/C(C)=N\NC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C17H24BrN3O3/c1-5-12(3)19-16(22)9-13(4)20-21-17(23)10-24-15-7-6-11(2)8-14(15)18/h6-8,12H,5,9-10H2,1-4H3,(H,19,22)(H,21,23)/b20-13-/t12-/m0/s1
InChIKeyQYYVRADCSLJJOF-HLBVEJKMSA-N
XLogP2.93
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.30
LogP ≤ 52.93
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

(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6294058
(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
2-(2-bromo-4-methylphenoxy)-N'-[2-(2-bromo-4-methylphenoxy)acetyl]acetohydrazide
CID 5089524
2-(2-bromo-4-methylphenoxy)-N-(1-hydroxy-3-methylbutan-2-yl)acetamide
CID 79252821
2-(2-amino-4-methylphenoxy)-N-butan-2-ylacetamide
CID 61311273
N-butan-2-yl-2-(2-chloro-5-methylphenoxy)acetamide
CID 60623539
2-(2-bromo-4-methylphenoxy)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6123669
2-(2-acetyl-5-methylphenoxy)-N-butan-2-ylacetamide
CID 60701053
2-(2-bromophenoxy)-N-butan-2-ylacetamide
CID 19170000
2-(2-bromo-4-methylphenoxy)-N-[[4-[[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl]methylideneamino]acetamide
CID 5087700

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide?
The IUPAC name of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide (CID 7219126) is (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide.
What is the SMILES notation for (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide?
The canonical SMILES for (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide is CC[C@H](C)NC(=O)C/C(C)=N\NC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide?
The InChIKey is QYYVRADCSLJJOF-HLBVEJKMSA-N. The full InChI is InChI=1S/C17H24BrN3O3/c1-5-12(3)19-16(22)9-13(4)20-21-17(23)10-24-15-7-6-11(2)8-14(15)18/h6-8,12H,5,9-10H2,1-4H3,(H,19,22)(H,21,23)/b20-13-/t12-/m0/s1.
What are the key properties of (3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide?
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide has a molecular weight of 398.30 g/mol, XLogP of 2.93, 8 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-[(2S)-butan-2-yl]butanamide is sourced from PubChem (CID 7219126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).