1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C21H37IN4O2 — CID 111214604

About 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111214604) has the molecular formula C21H37IN4O2 and a molecular weight of 504.46 g/mol. Its IUPAC name is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
• PubChem CID: 111214604
• Molecular Formula: C21H37IN4O2
• Molecular Weight: 504.46 g/mol
• Exact Mass: 504.20
• IUPAC Name: 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC)N1CCCC1)NCCc1ccc(OC)c(OC)c1.I
• InChI: InChI=1S/C21H36N4O2.HI/c1-5-18(25-13-7-8-14-25)16-24-21(22-6-2)23-12-11-17-9-10-19(26-3)20(15-17)27-4;/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H2,22,23,24);1H
• InChIKey: VWVWFVXPLYALHB-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 58.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.46
LogP ≤ 5	3.29
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 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111214604) is 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is CCN/C(=N\CC(CC)N1CCCC1)NCCc1ccc(OC)c(OC)c1.I.

What is the InChIKey of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

The InChIKey is VWVWFVXPLYALHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H36N4O2.HI/c1-5-18(25-13-7-8-14-25)16-24-21(22-6-2)23-12-11-17-9-10-19(26-3)20(15-17)27-4;/h9-10,15,18H,5-8,11-14,16H2,1-4H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 504.46 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3,4-dimethoxyphenyl)ethyl]-3-ethyl-2-(2-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111214604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).