2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C19H27IN4O3S — CID 110044842

About 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110044842) has the molecular formula C19H27IN4O3S and a molecular weight of 518.42 g/mol. Its IUPAC name is 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110044842
• Molecular Formula: C19H27IN4O3S
• Molecular Weight: 518.42 g/mol
• Exact Mass: 518.08
• IUPAC Name: 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOc1cc(N/C(=N/CC(=O)N(C)C)NCc2cccs2)ccc1OC.I
• InChI: InChI=1S/C19H26N4O3S.HI/c1-5-26-17-11-14(8-9-16(17)25-4)22-19(21-13-18(24)23(2)3)20-12-15-7-6-10-27-15;/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22);1H
• InChIKey: OFGCXFUMFHVPPS-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.42
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110044842) is 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1cc(N/C(=N/CC(=O)N(C)C)NCc2cccs2)ccc1OC.I.

What is the InChIKey of 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is OFGCXFUMFHVPPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S.HI/c1-5-26-17-11-14(8-9-16(17)25-4)22-19(21-13-18(24)23(2)3)20-12-15-7-6-10-27-15;/h6-11H,5,12-13H2,1-4H3,(H2,20,21,22);1H.

What are the key properties of 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 518.42 g/mol, XLogP of 3.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3-ethoxy-4-methoxyanilino)-(thiophen-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110044842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).