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

C21H35IN4O3 — CID 110042473

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

2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 110042473) has the molecular formula C21H35IN4O3 and a molecular weight of 518.44 g/mol. Its IUPAC name is 2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

• Compound Name: 2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• PubChem CID: 110042473
• Molecular Formula: C21H35IN4O3
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.18
• IUPAC Name: 2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
• SMILES: CCOCC1CCN(/C(=N\CC(=O)N(C)C)NCCc2ccc(OC)cc2)C1.I
• InChI: InChI=1S/C21H34N4O3.HI/c1-5-28-16-18-11-13-25(15-18)21(23-14-20(26)24(2)3)22-12-10-17-6-8-19(27-4)9-7-17;/h6-9,18H,5,10-16H2,1-4H3,(H,22,23);1H
• InChIKey: ZPQFQCIKHAVPKC-UHFFFAOYSA-N
• XLogP: 2.25
• TPSA: 66.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	1
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-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide?

The IUPAC name of 2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 110042473) is 2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

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

The canonical SMILES for 2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCOCC1CCN(/C(=N\CC(=O)N(C)C)NCCc2ccc(OC)cc2)C1.I.

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

The InChIKey is ZPQFQCIKHAVPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3.HI/c1-5-28-16-18-11-13-25(15-18)21(23-14-20(26)24(2)3)22-12-10-17-6-8-19(27-4)9-7-17;/h6-9,18H,5,10-16H2,1-4H3,(H,22,23);1H.

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

2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 518.44 g/mol, XLogP of 2.25, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[[3-(ethoxymethyl)pyrrolidin-1-yl]-[2-(4-methoxyphenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 110042473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).