2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C₁₉H₃₃IN₄O₂ — CID 111365092

About 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365092) has the molecular formula C₁₉H₃₃IN₄O₂ and a molecular weight of 476.40 g/mol. Its IUPAC name is 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111365092
• Molecular Formula: C₁₉H₃₃IN₄O₂
• Molecular Weight: 476.40 g/mol
• Exact Mass: 476.16
• IUPAC Name: 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCN/C(=N\CC(=O)N(C)C)NCCOc1ccc(C(C)(C)C)cc1.I
• InChI: InChI=1S/C19H32N4O2.HI/c1-7-20-18(22-14-17(24)23(5)6)21-12-13-25-16-10-8-15(9-11-16)19(2,3)4;/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22);1H
• InChIKey: WRRDYKHHKMVEDL-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.40
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365092) is 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\CC(=O)N(C)C)NCCOc1ccc(C(C)(C)C)cc1.I.

What is the InChIKey of 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is WRRDYKHHKMVEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O2.HI/c1-7-20-18(22-14-17(24)23(5)6)21-12-13-25-16-10-8-15(9-11-16)19(2,3)4;/h8-11H,7,12-14H2,1-6H3,(H2,20,21,22);1H.

What are the key properties of 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 476.40 g/mol, XLogP of 2.62, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(4-tert-butylphenoxy)ethylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 111365092 — identifiers, structure, computed properties (public domain)

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