2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H31IN4O3 — CID 110052971

About 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110052971) has the molecular formula C21H31IN4O3 and a molecular weight of 514.41 g/mol. Its IUPAC name is 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110052971
• Molecular Formula: C21H31IN4O3
• Molecular Weight: 514.41 g/mol
• Exact Mass: 514.14
• IUPAC Name: 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOc1cccc(CCN/C(=N/CC(=O)N(C)C)NCCc2ccco2)c1.I
• InChI: InChI=1S/C21H30N4O3.HI/c1-4-27-19-8-5-7-17(15-19)10-12-22-21(24-16-20(26)25(2)3)23-13-11-18-9-6-14-28-18;/h5-9,14-15H,4,10-13,16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: XXIDZIVLNWWGDH-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 79.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.41
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110052971) is 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOc1cccc(CCN/C(=N/CC(=O)N(C)C)NCCc2ccco2)c1.I.

What is the InChIKey of 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is XXIDZIVLNWWGDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N4O3.HI/c1-4-27-19-8-5-7-17(15-19)10-12-22-21(24-16-20(26)25(2)3)23-13-11-18-9-6-14-28-18;/h5-9,14-15H,4,10-13,16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 514.41 g/mol, XLogP of 2.70, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[2-(3-ethoxyphenyl)ethylamino]-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110052971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).