1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

C23H40IN5 — CID 109457833

About 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (PubChem CID 109457833) has the molecular formula C23H40IN5 and a molecular weight of 513.51 g/mol. Its IUPAC name is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 109457833
• Molecular Formula: C23H40IN5
• Molecular Weight: 513.51 g/mol
• Exact Mass: 513.23
• IUPAC Name: 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1)NC1CCN(Cc2ccccc2)C(C)C1.I
• InChI: InChI=1S/C23H39N5.HI/c1-3-24-23(25-13-9-16-27-14-7-8-15-27)26-22-12-17-28(20(2)18-22)19-21-10-5-4-6-11-21;/h4-6,10-11,20,22H,3,7-9,12-19H2,1-2H3,(H2,24,25,26);1H
• InChIKey: QWXAUZPJAWWJQT-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 42.90 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	513.51
LogP ≤ 5	3.70
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-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide (CID 109457833) is 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1)NC1CCN(Cc2ccccc2)C(C)C1.I.

What is the InChIKey of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is QWXAUZPJAWWJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39N5.HI/c1-3-24-23(25-13-9-16-27-14-7-8-15-27)26-22-12-17-28(20(2)18-22)19-21-10-5-4-6-11-21;/h4-6,10-11,20,22H,3,7-9,12-19H2,1-2H3,(H2,24,25,26);1H.

What are the key properties of 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide?

1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 513.51 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-benzyl-2-methylpiperidin-4-yl)-3-ethyl-2-(3-pyrrolidin-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 109457833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).