2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H35IN4O4 — CID 111214216

About 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111214216) has the molecular formula C20H35IN4O4 and a molecular weight of 522.43 g/mol. Its IUPAC name is 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111214216
• Molecular Formula: C20H35IN4O4
• Molecular Weight: 522.43 g/mol
• Exact Mass: 522.17
• IUPAC Name: 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOCCCN/C(=N\CC(=O)N(C)C)NCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C20H34N4O4.HI/c1-6-28-13-7-11-21-20(23-15-19(25)24(2)3)22-12-10-16-8-9-17(26-4)18(14-16)27-5;/h8-9,14H,6-7,10-13,15H2,1-5H3,(H2,21,22,23);1H
• InChIKey: CHWXBXOOPWQGNF-UHFFFAOYSA-N
• XLogP: 1.91
• TPSA: 84.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.43
LogP ≤ 5	1.91
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': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111214216) is 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCCCN/C(=N\CC(=O)N(C)C)NCCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is CHWXBXOOPWQGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N4O4.HI/c1-6-28-13-7-11-21-20(23-15-19(25)24(2)3)22-12-10-16-8-9-17(26-4)18(14-16)27-5;/h8-9,14H,6-7,10-13,15H2,1-5H3,(H2,21,22,23);1H.

What are the key properties of 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 522.43 g/mol, XLogP of 1.91, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(3,4-dimethoxyphenyl)ethylamino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111214216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).