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

C21H25BrN4O3 — CID 3105733

IUPAC3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
SMILESCC(CC(=O)Nc1ccc(N(C)C)cc1)=NNC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C21H25BrN4O3/c1-14-5-10-19(18(22)11-14)29-13-21(28)25-24-15(2)12-20(27)23-16-6-8-17(9-7-16)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyRPEBGOCYMAHMEB-UHFFFAOYSA-N
MW461.36 g/mol
LogP3.72
Rot. Bonds8

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

3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide (PubChem CID 3105733) has the molecular formula C21H25BrN4O3 and a molecular weight of 461.36 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
PubChem CID3105733
Molecular FormulaC21H25BrN4O3
Molecular Weight461.36 g/mol
Exact Mass460.11
IUPAC Name3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
SMILESCC(CC(=O)Nc1ccc(N(C)C)cc1)=NNC(=O)COc1ccc(C)cc1Br
InChIInChI=1S/C21H25BrN4O3/c1-14-5-10-19(18(22)11-14)29-13-21(28)25-24-15(2)12-20(27)23-16-6-8-17(9-7-16)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,25,28)
InChIKeyRPEBGOCYMAHMEB-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'}

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

3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 4135097
(3Z)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 6018411
(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-[4-(dimethylamino)phenyl]-3-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 3636955
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-bromophenyl)butanamide
CID 3635188
N-[4-(dimethylamino)phenyl]-3-[[2-(2-methoxyphenoxy)acetyl]hydrazinylidene]butanamide
CID 3780148
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649
(3Z)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[(2S)-butan-2-yl]butanamide
CID 7219126
2-(2-bromo-4-propan-2-ylphenoxy)-N-[4-(dimethylamino)phenyl]acetamide
CID 2194297
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide
CID 5067981
2-(2-bromo-4-methylphenoxy)-N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]acetamide
CID 6123669

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
The IUPAC name of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide (CID 3105733) is 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide.
What is the SMILES notation for 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
The canonical SMILES for 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide is CC(CC(=O)Nc1ccc(N(C)C)cc1)=NNC(=O)COc1ccc(C)cc1Br.
What is the InChIKey of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
The InChIKey is RPEBGOCYMAHMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN4O3/c1-14-5-10-19(18(22)11-14)29-13-21(28)25-24-15(2)12-20(27)23-16-6-8-17(9-7-16)26(3)4/h5-11H,12-13H2,1-4H3,(H,23,27)(H,25,28).
What are the key properties of 3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide?
3-[[2-(2-bromo-4-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-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide is sourced from PubChem (CID 3105733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).