1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H38IN5S — CID 111316497

About 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111316497) has the molecular formula C21H38IN5S and a molecular weight of 519.54 g/mol. Its IUPAC name is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111316497
• Molecular Formula: C21H38IN5S
• Molecular Weight: 519.54 g/mol
• Exact Mass: 519.19
• IUPAC Name: 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccs1)N1CCCC1)NC1CCN(C(C)C)CC1.I
• InChI: InChI=1S/C21H37N5S.HI/c1-4-22-21(24-18-9-13-25(14-10-18)17(2)3)23-16-19(20-8-7-15-27-20)26-11-5-6-12-26;/h7-8,15,17-19H,4-6,9-14,16H2,1-3H3,(H2,22,23,24);1H
• InChIKey: IDHKXSSSKOGOHL-UHFFFAOYSA-N
• XLogP: 3.93
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.54
LogP ≤ 5	3.93
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-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111316497) is 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC(c1cccs1)N1CCCC1)NC1CCN(C(C)C)CC1.I.

What is the InChIKey of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

The InChIKey is IDHKXSSSKOGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H37N5S.HI/c1-4-22-21(24-18-9-13-25(14-10-18)17(2)3)23-16-19(20-8-7-15-27-20)26-11-5-6-12-26;/h7-8,15,17-19H,4-6,9-14,16H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide?

1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 519.54 g/mol, XLogP of 3.93, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-(1-propan-2-ylpiperidin-4-yl)-2-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111316497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).