2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C20H37IN4O3 — CID 110035902

About 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110035902) has the molecular formula C20H37IN4O3 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110035902
• Molecular Formula: C20H37IN4O3
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.19
• IUPAC Name: 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)C12CCC2.I
• InChI: InChI=1S/C20H36N4O3.HI/c1-4-26-17-12-16(20(17)9-7-10-20)23-19(22-14-18(25)24(2)3)21-13-15-8-5-6-11-27-15;/h15-17H,4-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: RNGIJYCUPJDXOS-UHFFFAOYSA-N
• XLogP: 2.14
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.14
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-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110035902) is 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOC1CC(N/C(=N/CC(=O)N(C)C)NCC2CCCCO2)C12CCC2.I.

What is the InChIKey of 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is RNGIJYCUPJDXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3.HI/c1-4-26-17-12-16(20(17)9-7-10-20)23-19(22-14-18(25)24(2)3)21-13-15-8-5-6-11-27-15;/h15-17H,4-14H2,1-3H3,(H2,21,22,23);1H.

What are the key properties of 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.14, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[(3-ethoxyspiro[3.3]heptan-1-yl)amino]-(oxan-2-ylmethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110035902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).