N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

C24H30BrN3O4 — CID 3360795

About N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide

N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (PubChem CID 3360795) has the molecular formula C24H30BrN3O4 and a molecular weight of 504.43 g/mol. Its IUPAC name is N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
• PubChem CID: 3360795
• Molecular Formula: C24H30BrN3O4
• Molecular Weight: 504.43 g/mol
• Exact Mass: 503.14
• IUPAC Name: N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide
• SMILES: CCCCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C
• InChI: InChI=1S/C24H30BrN3O4/c1-5-6-13-32-21-12-9-19(25)14-18(21)15-26-28-24(30)22(16(2)3)27-23(29)17-7-10-20(31-4)11-8-17/h7-12,14-16,22H,5-6,13H2,1-4H3,(H,27,29)(H,28,30)
• InChIKey: OSGCZJCYXHJCBT-UHFFFAOYSA-N
• XLogP: 4.54
• TPSA: 89.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.43
LogP ≤ 5	4.54
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-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide?

The IUPAC name of N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide (CID 3360795) is N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide.

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

The canonical SMILES for N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is CCCCOc1ccc(Br)cc1C=NNC(=O)C(NC(=O)c1ccc(OC)cc1)C(C)C.

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

The InChIKey is OSGCZJCYXHJCBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30BrN3O4/c1-5-6-13-32-21-12-9-19(25)14-18(21)15-26-28-24(30)22(16(2)3)27-23(29)17-7-10-20(31-4)11-8-17/h7-12,14-16,22H,5-6,13H2,1-4H3,(H,27,29)(H,28,30).

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

N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide has a molecular weight of 504.43 g/mol, XLogP of 4.54, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[2-[(5-bromo-2-butoxyphenyl)methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]-4-methoxybenzamide is sourced from PubChem (CID 3360795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).