1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C18H27ClIN7 — CID 109462607

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109462607) has the molecular formula C18H27ClIN7 and a molecular weight of 503.82 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109462607
• Molecular Formula: C18H27ClIN7
• Molecular Weight: 503.82 g/mol
• Exact Mass: 503.11
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NC1CCN(c2cccc(Cl)c2)C1.I
• InChI: InChI=1S/C18H26ClN7.HI/c1-3-17-24-22-13-26(17)10-8-21-18(20-2)23-15-7-9-25(12-15)16-6-4-5-14(19)11-16;/h4-6,11,13,15H,3,7-10,12H2,1-2H3,(H2,20,21,23);1H
• InChIKey: MCOWDBVCNYKZPE-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 70.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.82
LogP ≤ 5	2.56
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 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109462607) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NC1CCN(c2cccc(Cl)c2)C1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is MCOWDBVCNYKZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7.HI/c1-3-17-24-22-13-26(17)10-8-21-18(20-2)23-15-7-9-25(12-15)16-6-4-5-14(19)11-16;/h4-6,11,13,15H,3,7-10,12H2,1-2H3,(H2,20,21,23);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 503.82 g/mol, XLogP of 2.56, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109462607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).