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

C20H20Br2ClN3O3 — CID 6156343

IUPAC(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
SMILESC/C(CC(=O)NCc1ccc(Cl)cc1)=N/NC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C20H20Br2ClN3O3/c1-12-7-18(17(22)9-16(12)21)29-11-20(28)26-25-13(2)8-19(27)24-10-14-3-5-15(23)6-4-14/h3-7,9H,8,10-11H2,1-2H3,(H,24,27)(H,26,28)/b25-13-
InChIKeyCFIQMOFDAKRTCE-MXAYSNPKSA-N
MW545.66 g/mol
LogP4.75
Rot. Bonds8

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

(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide (PubChem CID 6156343) has the molecular formula C20H20Br2ClN3O3 and a molecular weight of 545.66 g/mol. Its IUPAC name is (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide.

Molecular Properties

Compound Name(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
PubChem CID6156343
Molecular FormulaC20H20Br2ClN3O3
Molecular Weight545.66 g/mol
Exact Mass542.96
IUPAC Name(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
SMILESC/C(CC(=O)NCc1ccc(Cl)cc1)=N/NC(=O)COc1cc(C)c(Br)cc1Br
InChIInChI=1S/C20H20Br2ClN3O3/c1-12-7-18(17(22)9-16(12)21)29-11-20(28)26-25-13(2)8-19(27)24-10-14-3-5-15(23)6-4-14/h3-7,9H,8,10-11H2,1-2H3,(H,24,27)(H,26,28)/b25-13-
InChIKeyCFIQMOFDAKRTCE-MXAYSNPKSA-N
XLogP4.75
TPSA79.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.66
LogP ≤ 54.75
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'}

Analyze (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide with MolForge

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Related Compounds

2-(4-bromo-2,3,5-trimethylphenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 5039239
(3Z)-N-(2-adamantyl)-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide
CID 6145836
3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]-N-(2,4-dimethoxyphenyl)butanamide
CID 4592641
2-(2-bromo-4-chlorophenoxy)-N-[(4-methylphenyl)methyl]acetamide
CID 1289065
(3Z)-N-[(4-chlorophenyl)methyl]-3-[(2-phenylacetyl)hydrazinylidene]butanamide
CID 6369433
3-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]-N-naphthalen-2-ylbutanamide
CID 5067981
2-(4-chloro-2-methylphenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 3624933
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-2-fluorobenzamide
CID 3130015
N-[2-(4-chlorophenyl)ethyl]-2-(2,4,5-trimethylphenoxy)acetamide
CID 112978044
2-(2-bromo-4-chlorophenoxy)-N-(pyridin-4-ylmethyl)acetamide
CID 1287444
(3E)-3-[[2-(2-bromo-4-methylphenoxy)acetyl]hydrazinylidene]-N-(3-methylphenyl)butanamide
CID 6322490
N-[[4-[(4-chlorophenyl)methylamino]-4-oxobutan-2-ylidene]amino]-3-hydroxynaphthalene-2-carboxamide
CID 3610690

Frequently Asked Questions

What is the IUPAC name of (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The IUPAC name of (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide (CID 6156343) is (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide.
What is the SMILES notation for (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The canonical SMILES for (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide is C/C(CC(=O)NCc1ccc(Cl)cc1)=N/NC(=O)COc1cc(C)c(Br)cc1Br.
What is the InChIKey of (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
The InChIKey is CFIQMOFDAKRTCE-MXAYSNPKSA-N. The full InChI is InChI=1S/C20H20Br2ClN3O3/c1-12-7-18(17(22)9-16(12)21)29-11-20(28)26-25-13(2)8-19(27)24-10-14-3-5-15(23)6-4-14/h3-7,9H,8,10-11H2,1-2H3,(H,24,27)(H,26,28)/b25-13-.
What are the key properties of (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide?
(3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide has a molecular weight of 545.66 g/mol, XLogP of 4.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-N-[(4-chlorophenyl)methyl]-3-[[2-(2,4-dibromo-5-methylphenoxy)acetyl]hydrazinylidene]butanamide is sourced from PubChem (CID 6156343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).