1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

C20H33ClIN5 — CID 109463177

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (PubChem CID 109463177) has the molecular formula C20H33ClIN5 and a molecular weight of 505.88 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 109463177
• Molecular Formula: C20H33ClIN5
• Molecular Weight: 505.88 g/mol
• Exact Mass: 505.15
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCC1CCN(C)CC1)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C20H32ClN5.HI/c1-22-20(23-10-6-16-7-11-25(2)12-8-16)24-18-9-13-26(15-18)19-5-3-4-17(21)14-19;/h3-5,14,16,18H,6-13,15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: AVKHYVQLPDOHPG-UHFFFAOYSA-N
• XLogP: 3.43
• TPSA: 42.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.88
LogP ≤ 5	3.43
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-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide (CID 109463177) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is C/N=C(\NCCC1CCN(C)CC1)NC1CCN(c2cccc(Cl)c2)C1.I.

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

The InChIKey is AVKHYVQLPDOHPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32ClN5.HI/c1-22-20(23-10-6-16-7-11-25(2)12-8-16)24-18-9-13-26(15-18)19-5-3-4-17(21)14-19;/h3-5,14,16,18H,6-13,15H2,1-2H3,(H2,22,23,24);1H.

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

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide has a molecular weight of 505.88 g/mol, XLogP of 3.43, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-2-methyl-3-[2-(1-methylpiperidin-4-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 109463177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).