1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C23H34IN5 — CID 111191741

About 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111191741) has the molecular formula C23H34IN5 and a molecular weight of 507.46 g/mol. Its IUPAC name is 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111191741
• Molecular Formula: C23H34IN5
• Molecular Weight: 507.46 g/mol
• Exact Mass: 507.19
• IUPAC Name: 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1ccccn1.I
• InChI: InChI=1S/C23H33N5.HI/c1-3-24-23(26-15-13-21-8-4-5-14-25-21)27-18-22(28-16-6-7-17-28)20-11-9-19(2)10-12-20;/h4-5,8-12,14,22H,3,6-7,13,15-18H2,1-2H3,(H2,24,26,27);1H
• InChIKey: JXBWNXFHNVAJBD-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.46
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
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 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111191741) is 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1ccc(C)cc1)N1CCCC1)NCCc1ccccn1.I.

What is the InChIKey of 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is JXBWNXFHNVAJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5.HI/c1-3-24-23(26-15-13-21-8-4-5-14-25-21)27-18-22(28-16-6-7-17-28)20-11-9-19(2)10-12-20;/h4-5,8-12,14,22H,3,6-7,13,15-18H2,1-2H3,(H2,24,26,27);1H.

What are the key properties of 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 507.46 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111191741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).