2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C21H35IN4O2 — CID 111538801

About 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111538801) has the molecular formula C21H35IN4O2 and a molecular weight of 502.44 g/mol. Its IUPAC name is 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 111538801
• Molecular Formula: C21H35IN4O2
• Molecular Weight: 502.44 g/mol
• Exact Mass: 502.18
• IUPAC Name: 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: COc1ccc(CCN/C(=N\CC(=O)N(C)C)N2CC(C)CC(C)C2)cc1.I
• InChI: InChI=1S/C21H34N4O2.HI/c1-16-12-17(2)15-25(14-16)21(23-13-20(26)24(3)4)22-11-10-18-6-8-19(27-5)9-7-18;/h6-9,16-17H,10-15H2,1-5H3,(H,22,23);1H
• InChIKey: DZZKMCPEOJUSKU-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.44
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111538801) is 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

What is the SMILES notation for 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The canonical SMILES for 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is COc1ccc(CCN/C(=N\CC(=O)N(C)C)N2CC(C)CC(C)C2)cc1.I.

What is the InChIKey of 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The InChIKey is DZZKMCPEOJUSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O2.HI/c1-16-12-17(2)15-25(14-16)21(23-13-20(26)24(3)4)22-11-10-18-6-8-19(27-5)9-7-18;/h6-9,16-17H,10-15H2,1-5H3,(H,22,23);1H.

What are the key properties of 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 502.44 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(3,5-dimethylpiperidin-1-yl)-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111538801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).