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

C21H23BrN4O4 — CID 4147649

IUPACN-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
SMILESCC(=O)Nc1ccc(NC(=O)CC(C)=NNC(=O)COc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H23BrN4O4/c1-13-10-16(22)4-9-19(13)30-12-21(29)26-25-14(2)11-20(28)24-18-7-5-17(6-8-18)23-15(3)27/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyFQAPHGPZKBQQFJ-UHFFFAOYSA-N
MW475.34 g/mol
LogP3.62
Rot. Bonds8

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

N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide (PubChem CID 4147649) has the molecular formula C21H23BrN4O4 and a molecular weight of 475.34 g/mol. Its IUPAC name is N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide.

Molecular Properties

Compound NameN-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
PubChem CID4147649
Molecular FormulaC21H23BrN4O4
Molecular Weight475.34 g/mol
Exact Mass474.09
IUPAC NameN-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
SMILESCC(=O)Nc1ccc(NC(=O)CC(C)=NNC(=O)COc2ccc(Br)cc2C)cc1
InChIInChI=1S/C21H23BrN4O4/c1-13-10-16(22)4-9-19(13)30-12-21(29)26-25-14(2)11-20(28)24-18-7-5-17(6-8-18)23-15(3)27/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,28)(H,26,29)
InChIKeyFQAPHGPZKBQQFJ-UHFFFAOYSA-N
XLogP3.62
TPSA108.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.34
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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
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
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 3105733
2-(4-bromo-2-methylphenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 695854
N-(4-anilinophenyl)-2-(4-bromo-2-methylphenoxy)acetamide
CID 1013861
(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
2-(4-bromo-2-methylphenoxy)-N-[(E)-1-cyclopropylethylideneamino]acetamide
CID 5420418

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The IUPAC name of N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide (CID 4147649) is N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide.
What is the SMILES notation for N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The canonical SMILES for N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide is CC(=O)Nc1ccc(NC(=O)CC(C)=NNC(=O)COc2ccc(Br)cc2C)cc1.
What is the InChIKey of N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The InChIKey is FQAPHGPZKBQQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrN4O4/c1-13-10-16(22)4-9-19(13)30-12-21(29)26-25-14(2)11-20(28)24-18-7-5-17(6-8-18)23-15(3)27/h4-10H,11-12H2,1-3H3,(H,23,27)(H,24,28)(H,26,29).
What are the key properties of N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide?
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide has a molecular weight of 475.34 g/mol, XLogP of 3.62, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide is sourced from PubChem (CID 4147649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).