1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

C19H27ClIN5S — CID 109463875

About 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 109463875) has the molecular formula C19H27ClIN5S and a molecular weight of 519.88 g/mol. Its IUPAC name is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 109463875
• Molecular Formula: C19H27ClIN5S
• Molecular Weight: 519.88 g/mol
• Exact Mass: 519.07
• IUPAC Name: 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1cnc(CCN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)s1.I
• InChI: InChI=1S/C19H26ClN5S.HI/c1-3-17-12-23-18(26-17)7-9-22-19(21-2)24-15-8-10-25(13-15)16-6-4-5-14(20)11-16;/h4-6,11-12,15H,3,7-10,13H2,1-2H3,(H2,21,22,24);1H
• InChIKey: HIWFJXVXXZYTQF-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 52.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.88
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide (CID 109463875) is 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1cnc(CCN/C(=N\C)NC2CCN(c3cccc(Cl)c3)C2)s1.I.

What is the InChIKey of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is HIWFJXVXXZYTQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClN5S.HI/c1-3-17-12-23-18(26-17)7-9-22-19(21-2)24-15-8-10-25(13-15)16-6-4-5-14(20)11-16;/h4-6,11-12,15H,3,7-10,13H2,1-2H3,(H2,21,22,24);1H.

What are the key properties of 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 519.88 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(3-chlorophenyl)pyrrolidin-3-yl]-3-[2-(5-ethyl-1,3-thiazol-2-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109463875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).