N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide

C26H34BrN5O2 — CID 58425206

About N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide

N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide (PubChem CID 58425206) has the molecular formula C26H34BrN5O2 and a molecular weight of 528.50 g/mol. Its IUPAC name is N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide.

Molecular Properties

• Compound Name: N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide
• PubChem CID: 58425206
• Molecular Formula: C26H34BrN5O2
• Molecular Weight: 528.50 g/mol
• Exact Mass: 527.19
• IUPAC Name: N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide
• SMILES: CCCCCC(=O)NCc1ccc(CN2C(=O)C(CCCC)(c3cncc(Br)c3)N=C2N)cc1
• InChI: InChI=1S/C26H34BrN5O2/c1-3-5-7-8-23(33)30-15-19-9-11-20(12-10-19)18-32-24(34)26(13-6-4-2,31-25(32)28)21-14-22(27)17-29-16-21/h9-12,14,16-17H,3-8,13,15,18H2,1-2H3,(H2,28,31)(H,30,33)
• InChIKey: ICXGXXSDVZFVIY-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 100.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	528.50
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide?

The IUPAC name of N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide (CID 58425206) is N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide.

What is the SMILES notation for N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide?

The canonical SMILES for N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide is CCCCCC(=O)NCc1ccc(CN2C(=O)C(CCCC)(c3cncc(Br)c3)N=C2N)cc1.

What is the InChIKey of N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide?

The InChIKey is ICXGXXSDVZFVIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34BrN5O2/c1-3-5-7-8-23(33)30-15-19-9-11-20(12-10-19)18-32-24(34)26(13-6-4-2,31-25(32)28)21-14-22(27)17-29-16-21/h9-12,14,16-17H,3-8,13,15,18H2,1-2H3,(H2,28,31)(H,30,33).

What are the key properties of N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide?

N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide has a molecular weight of 528.50 g/mol, XLogP of 4.78, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[4-[[2-amino-4-(5-bromo-3-pyridinyl)-4-butyl-5-oxoimidazol-1-yl]methyl]phenyl]methyl]hexanamide is sourced from PubChem (CID 58425206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).