N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

C20H34BrIN4O2 — CID 111716675

About N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide

N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (PubChem CID 111716675) has the molecular formula C20H34BrIN4O2 and a molecular weight of 569.33 g/mol. Its IUPAC name is N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

• Compound Name: N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
• PubChem CID: 111716675
• Molecular Formula: C20H34BrIN4O2
• Molecular Weight: 569.33 g/mol
• Exact Mass: 568.09
• IUPAC Name: N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCC(CC)(CC)CCO.I
• InChI: InChI=1S/C20H33BrN4O2.HI/c1-5-20(6-2,10-11-26)14-24-19(22-7-3)23-13-18(27)25-17-12-16(21)9-8-15(17)4;/h8-9,12,26H,5-7,10-11,13-14H2,1-4H3,(H,25,27)(H2,22,23,24);1H
• InChIKey: PZMRDAALCSHNRX-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 85.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.33
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The IUPAC name of N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide (CID 111716675) is N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide.

What is the SMILES notation for N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The canonical SMILES for N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)Nc1cc(Br)ccc1C)NCC(CC)(CC)CCO.I.

What is the InChIKey of N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

The InChIKey is PZMRDAALCSHNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33BrN4O2.HI/c1-5-20(6-2,10-11-26)14-24-19(22-7-3)23-13-18(27)25-17-12-16(21)9-8-15(17)4;/h8-9,12,26H,5-7,10-11,13-14H2,1-4H3,(H,25,27)(H2,22,23,24);1H.

What are the key properties of N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide?

N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide has a molecular weight of 569.33 g/mol, XLogP of 4.06, 10 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-bromo-2-methylphenyl)-2-[[[(2,2-diethyl-4-hydroxybutyl)amino]-(ethylamino)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111716675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).