1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide

C20H29ClIN7O — CID 111917122

About 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide (PubChem CID 111917122) has the molecular formula C20H29ClIN7O and a molecular weight of 545.86 g/mol. Its IUPAC name is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
• PubChem CID: 111917122
• Molecular Formula: C20H29ClIN7O
• Molecular Weight: 545.86 g/mol
• Exact Mass: 545.12
• IUPAC Name: 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nnc2n1CCC2)NC1CCN(c2cc(Cl)ccc2OC)C1.I
• InChI: InChI=1S/C20H28ClN7O.HI/c1-3-22-20(23-12-19-26-25-18-5-4-9-28(18)19)24-15-8-10-27(13-15)16-11-14(21)6-7-17(16)29-2;/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H2,22,23,24);1H
• InChIKey: XRBXPXQAUQLJKM-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.86
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide (CID 111917122) is 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1nnc2n1CCC2)NC1CCN(c2cc(Cl)ccc2OC)C1.I.

What is the InChIKey of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?

The InChIKey is XRBXPXQAUQLJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN7O.HI/c1-3-22-20(23-12-19-26-25-18-5-4-9-28(18)19)24-15-8-10-27(13-15)16-11-14(21)6-7-17(16)29-2;/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide?

1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide has a molecular weight of 545.86 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(5-chloro-2-methoxyphenyl)pyrrolidin-3-yl]-2-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111917122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).