N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

C21H22BrCl2N3O4 — CID 6108312

About N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide

N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (PubChem CID 6108312) has the molecular formula C21H22BrCl2N3O4 and a molecular weight of 531.23 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• PubChem CID: 6108312
• Molecular Formula: C21H22BrCl2N3O4
• Molecular Weight: 531.23 g/mol
• Exact Mass: 529.02
• IUPAC Name: N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• SMILES: COc1cc(OC)c(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc1Br
• InChI: InChI=1S/C21H22BrCl2N3O4/c1-11(2)19(26-20(28)12-5-6-15(23)16(24)8-12)21(29)27-25-10-13-7-14(22)18(31-4)9-17(13)30-3/h5-11,19H,1-4H3,(H,26,28)(H,27,29)/b25-10-
• InChIKey: YZCVYWAPNFMSBV-MRUKODCESA-N
• XLogP: 4.68
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.23
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The IUPAC name of N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (CID 6108312) is N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

What is the SMILES notation for N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The canonical SMILES for N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is COc1cc(OC)c(/C=N\NC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc1Br.

What is the InChIKey of N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The InChIKey is YZCVYWAPNFMSBV-MRUKODCESA-N. The full InChI is InChI=1S/C21H22BrCl2N3O4/c1-11(2)19(26-20(28)12-5-6-15(23)16(24)8-12)21(29)27-25-10-13-7-14(22)18(31-4)9-17(13)30-3/h5-11,19H,1-4H3,(H,26,28)(H,27,29)/b25-10-.

What are the key properties of N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide has a molecular weight of 531.23 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2Z)-2-[(5-bromo-2,4-dimethoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 6108312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).