1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

C22H44IN5 — CID 111919520

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (PubChem CID 111919520) has the molecular formula C22H44IN5 and a molecular weight of 505.53 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• PubChem CID: 111919520
• Molecular Formula: C22H44IN5
• Molecular Weight: 505.53 g/mol
• Exact Mass: 505.26
• IUPAC Name: 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCCN1CCCC(C)C1)NC1CCN(C2CCCC2)C1.I
• InChI: InChI=1S/C22H43N5.HI/c1-3-23-22(24-13-6-7-14-26-15-8-9-19(2)17-26)25-20-12-16-27(18-20)21-10-4-5-11-21;/h19-21H,3-18H2,1-2H3,(H2,23,24,25);1H
• InChIKey: YHLIWBTWOUEQKJ-UHFFFAOYSA-N
• XLogP: 3.69
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.53
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide (CID 111919520) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is CCN/C(=N\CCCCN1CCCC(C)C1)NC1CCN(C2CCCC2)C1.I.

What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

The InChIKey is YHLIWBTWOUEQKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H43N5.HI/c1-3-23-22(24-13-6-7-14-26-15-8-9-19(2)17-26)25-20-12-16-27(18-20)21-10-4-5-11-21;/h19-21H,3-18H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide?

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide has a molecular weight of 505.53 g/mol, XLogP of 3.69, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[4-(3-methylpiperidin-1-yl)butyl]guanidine;hydroiodide is sourced from PubChem (CID 111919520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).