3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide

C21H25BrN4O3 — CID 4135097

IUPAC3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
SMILESCC(CC(=O)Nc1ccc(N(C)C)cc1)=NNC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-14-11-16(22)5-10-19(14)29-13-21(28)25-24-15(2)12-20(27)23-17-6-8-18(9-7-17)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyGJJWCGJYWSAXPU-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.72
Rot. Bonds8

About 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide

3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide (PubChem CID 4135097) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide.

Molecular Properties

Compound Name3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
PubChem CID4135097
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
SMILESCC(CC(=O)Nc1ccc(N(C)C)cc1)=NNC(=O)COc1ccc(Br)cc1C
InChIInChI=1S/C21H25BrN4O3/c1-14-11-16(22)5-10-19(14)29-13-21(28)25-24-15(2)12-20(27)23-17-6-8-18(9-7-17)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyGJJWCGJYWSAXPU-UHFFFAOYSA-N
XLogP3.72
TPSA83.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.36
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 6018411
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 3105733
N-[4-(dimethylamino)phenyl]-3-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 3780148
N-[4-(dimethylamino)phenyl]-3-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 3636955
2-(4-bromo-2-methylphenoxy)-N-[(E)-heptan-2-ylideneamino]acetamide
CID 54784717
2-(4-bromo-2-methylphenoxy)-N-[4-[[4-[[2-(4-bromo-2-methylphenoxy)acetyl]amino]phenyl]methyl]phenyl]acetamide
CID 5180817
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-bromophenyl)butanamide
CID 3635188
N-(4-bromophenyl)-3-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 3543666
2-(4-bromo-2-methylphenoxy)-N-[(E)-1-(4-hydroxyphenyl)ethylideneamino]acetamide
CID 135625886
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854
N-(4-anilinophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013861

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
The IUPAC name of 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide (CID 4135097) is 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide.
What is the SMILES notation for 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
The canonical SMILES for 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide is CC(CC(=O)Nc1ccc(N(C)C)cc1)=NNC(=O)COc1ccc(Br)cc1C.
What is the InChIKey of 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
The InChIKey is GJJWCGJYWSAXPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-14-11-16(22)5-10-19(14)29-13-21(28)25-24-15(2)12-20(27)23-17-6-8-18(9-7-17)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,25,28).
What are the key properties of 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide has a molecular weight of 461.36 g/mol, XLogP of 3.72, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide is sourced from PubChem (CID 4135097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).