3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide

C22H19BrClN3O3 — CID 5067981

IUPAC3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide
SMILESCC(CC(=O)Nc1ccc2ccccc2c1)=NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H19BrClN3O3/c1-14(26-27-22(29)13-30-20-9-7-17(24)12-19(20)23)10-21(28)25-18-8-6-15-4-2-3-5-16(15)11-18/h2-9,11-12H,10,13H2,1H3,(H,25,28)(H,27,29)
InChIKeyHJEPIFGRQCKLSA-UHFFFAOYSA-N
MW488.77 g/mol
LogP5.16
Rot. Bonds7

About 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide

3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide (PubChem CID 5067981) has the molecular formula C22H19BrClN3O3 and a molecular weight of 488.77 g/mol. Its IUPAC name is 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide.

Molecular Properties

Compound Name3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide
PubChem CID5067981
Molecular FormulaC22H19BrClN3O3
Molecular Weight488.77 g/mol
Exact Mass487.03
IUPAC Name3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide
SMILESCC(CC(=O)Nc1ccc2ccccc2c1)=NNC(=O)COc1ccc(Cl)cc1Br
InChIInChI=1S/C22H19BrClN3O3/c1-14(26-27-22(29)13-30-20-9-7-17(24)12-19(20)23)10-21(28)25-18-8-6-15-4-2-3-5-16(15)11-18/h2-9,11-12H,10,13H2,1H3,(H,25,28)(H,27,29)
InChIKeyHJEPIFGRQCKLSA-UHFFFAOYSA-N
XLogP5.16
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.77
LogP ≤ 55.16
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-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]-N-[3-(trifluoromethyl)phenyl]butanamide
CID 4587745
(3Z)-3-[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]-N-phenylbutanamide
CID 6387241
2-(2-bromo-4-chlorophenoxy)-N-[1-(4-phenylphenyl)ethylideneamino]acetamide
CID 4553422
N-[3-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]phenyl]-2-phenoxyacetamide
CID 17231269
3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-[4-(dimethylamino)phenyl]butanamide
CID 3105733
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
2-(2-bromo-4-chlorophenoxy)-N-[4-[4-[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]phenoxy]phenyl]acetamide
CID 5229732
2-(2-bromo-4-chlorophenoxy)-N-(3-bromophenyl)acetamide
CID 19202088
N-(4-acetamidophenyl)-3-[[2-(4-bromo-2-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 4147649

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide?
The IUPAC name of 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide (CID 5067981) is 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide.
What is the SMILES notation for 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide?
The canonical SMILES for 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide is CC(CC(=O)Nc1ccc2ccccc2c1)=NNC(=O)COc1ccc(Cl)cc1Br.
What is the InChIKey of 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide?
The InChIKey is HJEPIFGRQCKLSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O3/c1-14(26-27-22(29)13-30-20-9-7-17(24)12-19(20)23)10-21(28)25-18-8-6-15-4-2-3-5-16(15)11-18/h2-9,11-12H,10,13H2,1H3,(H,25,28)(H,27,29).
What are the key properties of 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide?
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide has a molecular weight of 488.77 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide is sourced from PubChem (CID 5067981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).