2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H32IN5OS — CID 111011410

About 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111011410) has the molecular formula C21H32IN5OS and a molecular weight of 529.49 g/mol. Its IUPAC name is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111011410
• Molecular Formula: C21H32IN5OS
• Molecular Weight: 529.49 g/mol
• Exact Mass: 529.14
• IUPAC Name: 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1OCC)NCC(c1cccs1)N1CCCC1.I
• InChI: InChI=1S/C21H31N5OS.HI/c1-3-22-21(24-15-17-9-7-11-23-20(17)27-4-2)25-16-18(19-10-8-14-28-19)26-12-5-6-13-26;/h7-11,14,18H,3-6,12-13,15-16H2,1-2H3,(H2,22,24,25);1H
• InChIKey: OCRQCMQWSVMMHB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 61.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.49
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111011410) is 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1OCC)NCC(c1cccs1)N1CCCC1.I.

What is the InChIKey of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is OCRQCMQWSVMMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5OS.HI/c1-3-22-21(24-15-17-9-7-11-23-20(17)27-4-2)25-16-18(19-10-8-14-28-19)26-12-5-6-13-26;/h7-11,14,18H,3-6,12-13,15-16H2,1-2H3,(H2,22,24,25);1H.

What are the key properties of 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 529.49 g/mol, XLogP of 4.05, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111011410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).