3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide

C21H23Br2N3O5 — CID 4592641

IUPAC3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CC(C)=NNC(=O)COc2cc(C)c(Br)cc2Br)c(OC)c1
InChIInChI=1S/C21H23Br2N3O5/c1-12-7-18(16(23)10-15(12)22)31-11-21(28)26-25-13(2)8-20(27)24-17-6-5-14(29-3)9-19(17)30-4/h5-7,9-10H,8,11H2,1-4H3,(H,24,27)(H,26,28)
InChIKeyAIIRLOPCJXKGLT-UHFFFAOYSA-N
MW557.24 g/mol
LogP4.44
Rot. Bonds9

About 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide

3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide (PubChem CID 4592641) has the molecular formula C21H23Br2N3O5 and a molecular weight of 557.24 g/mol. Its IUPAC name is 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide.

Molecular Properties

Compound Name3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide
PubChem CID4592641
Molecular FormulaC21H23Br2N3O5
Molecular Weight557.24 g/mol
Exact Mass555.00
IUPAC Name3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide
SMILESCOc1ccc(NC(=O)CC(C)=NNC(=O)COc2cc(C)c(Br)cc2Br)c(OC)c1
InChIInChI=1S/C21H23Br2N3O5/c1-12-7-18(16(23)10-15(12)22)31-11-21(28)26-25-13(2)8-20(27)24-17-6-5-14(29-3)9-19(17)30-4/h5-7,9-10H,8,11H2,1-4H3,(H,24,27)(H,26,28)
InChIKeyAIIRLOPCJXKGLT-UHFFFAOYSA-N
XLogP4.44
TPSA98.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.24
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N-(2,4-dimethoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 3105692
(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 6145836
(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 6156343
4-chloro-N-[(E)-[4-(2,4-dimethoxyanilino)-4-oxobutan-2-ylidene]amino]benzamide
CID 7225178
N-(2,4-dimethoxyphenyl)-2-(4-methoxyphenoxy)acetamide
CID 868059
N-(4-bromophenyl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 3543666
2-(2-acetamido-5-acetylphenoxy)-N-(2,4-dimethoxyphenyl)acetamide
CID 24534009
3-[(2-methoxyacetyl)hydrazinylidene]-N-(2-methoxy-5-methylphenyl)butanamide
CID 542160
N-[(Z)-1-(2,4-dimethoxyphenyl)ethylideneamino]-2-(3,4-dimethylphenoxy)acetamide
CID 9316157
(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6322490
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6294058
N-(2-chlorophenyl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 7227296

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide?
The IUPAC name of 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide (CID 4592641) is 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide.
What is the SMILES notation for 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide?
The canonical SMILES for 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide is COc1ccc(NC(=O)CC(C)=NNC(=O)COc2cc(C)c(Br)cc2Br)c(OC)c1.
What is the InChIKey of 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide?
The InChIKey is AIIRLOPCJXKGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23Br2N3O5/c1-12-7-18(16(23)10-15(12)22)31-11-21(28)26-25-13(2)8-20(27)24-17-6-5-14(29-3)9-19(17)30-4/h5-7,9-10H,8,11H2,1-4H3,(H,24,27)(H,26,28).
What are the key properties of 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide?
3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide has a molecular weight of 557.24 g/mol, XLogP of 4.44, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide is sourced from PubChem (CID 4592641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).