N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C24H29BrClN3O4 — CID 6148232

About N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 6148232) has the molecular formula C24H29BrClN3O4 and a molecular weight of 538.87 g/mol. Its IUPAC name is N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• PubChem CID: 6148232
• Molecular Formula: C24H29BrClN3O4
• Molecular Weight: 538.87 g/mol
• Exact Mass: 537.10
• IUPAC Name: N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• SMILES: CCCOc1c(Br)cc(/C=N\NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc1OCC
• InChI: InChI=1S/C24H29BrClN3O4/c1-5-11-33-22-18(25)12-16(13-20(22)32-6-2)14-27-29-24(31)21(15(3)4)28-23(30)17-9-7-8-10-19(17)26/h7-10,12-15,21H,5-6,11H2,1-4H3,(H,28,30)(H,29,31)/b27-14-
• InChIKey: GDWIFDRZIWSMOC-VYYCAZPPSA-N
• XLogP: 5.19
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.87
LogP ≤ 5	5.19
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-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The IUPAC name of N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 6148232) is N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

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

The canonical SMILES for N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CCCOc1c(Br)cc(/C=N\NC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc1OCC.

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

The InChIKey is GDWIFDRZIWSMOC-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H29BrClN3O4/c1-5-11-33-22-18(25)12-16(13-20(22)32-6-2)14-27-29-24(31)21(15(3)4)28-23(30)17-9-7-8-10-19(17)26/h7-10,12-15,21H,5-6,11H2,1-4H3,(H,28,30)(H,29,31)/b27-14-.

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

N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide has a molecular weight of 538.87 g/mol, XLogP of 5.19, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[(2Z)-2-[(3-bromo-5-ethoxy-4-propoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 6148232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).