N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

C24H29BrClN3O4 — CID 4637319

About N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide

N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (PubChem CID 4637319) has the molecular formula C24H29BrClN3O4 and a molecular weight of 538.87 g/mol. Its IUPAC name is N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• PubChem CID: 4637319
• Molecular Formula: C24H29BrClN3O4
• Molecular Weight: 538.87 g/mol
• Exact Mass: 537.10
• IUPAC Name: N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide
• SMILES: CCCCOc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc1OC
• InChI: InChI=1S/C24H29BrClN3O4/c1-5-6-11-33-22-18(25)12-16(13-20(22)32-4)14-27-29-24(31)21(15(2)3)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)
• InChIKey: AENUVICDKIRTEB-UHFFFAOYSA-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': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide?

The IUPAC name of N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide (CID 4637319) is N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide.

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

The canonical SMILES for N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is CCCCOc1c(Br)cc(C=NNC(=O)C(NC(=O)c2ccccc2Cl)C(C)C)cc1OC.

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

The InChIKey is AENUVICDKIRTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29BrClN3O4/c1-5-6-11-33-22-18(25)12-16(13-20(22)32-4)14-27-29-24(31)21(15(2)3)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).

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

N-[1-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)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-[2-[(3-bromo-4-butoxy-5-methoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-2-chlorobenzamide is sourced from PubChem (CID 4637319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).