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

C22H24BrCl2N3O4 — CID 3520007

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

N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (PubChem CID 3520007) has the molecular formula C22H24BrCl2N3O4 and a molecular weight of 545.26 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• PubChem CID: 3520007
• Molecular Formula: C22H24BrCl2N3O4
• Molecular Weight: 545.26 g/mol
• Exact Mass: 543.03
• IUPAC Name: N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide
• SMILES: CCOc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC
• InChI: InChI=1S/C22H24BrCl2N3O4/c1-5-32-20-15(23)8-13(9-18(20)31-4)11-26-28-22(30)19(12(2)3)27-21(29)14-6-7-16(24)17(25)10-14/h6-12,19H,5H2,1-4H3,(H,27,29)(H,28,30)
• InChIKey: RAGJVMRDBFWHJY-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.26
LogP ≤ 5	5.07
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-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide?

The IUPAC name of N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide (CID 3520007) is N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide.

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

The canonical SMILES for N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is CCOc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccc(Cl)c(Cl)c2)C(C)C)cc1OC.

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

The InChIKey is RAGJVMRDBFWHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24BrCl2N3O4/c1-5-32-20-15(23)8-13(9-18(20)31-4)11-26-28-22(30)19(12(2)3)27-21(29)14-6-7-16(24)17(25)10-14/h6-12,19H,5H2,1-4H3,(H,27,29)(H,28,30).

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

N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide has a molecular weight of 545.26 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-3,4-dichlorobenzamide is sourced from PubChem (CID 3520007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).