1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

C25H34IN7O — CID 111346852

About 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111346852) has the molecular formula C25H34IN7O and a molecular weight of 575.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111346852
• Molecular Formula: C25H34IN7O
• Molecular Weight: 575.50 g/mol
• Exact Mass: 575.19
• IUPAC Name: 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C25H33N7O.HI/c1-3-27-25(28-16-20-9-11-22(12-10-20)32-19-26-18-30-32)29-17-24(31-13-4-5-14-31)21-7-6-8-23(15-21)33-2;/h6-12,15,18-19,24H,3-5,13-14,16-17H2,1-2H3,(H2,27,28,29);1H
• InChIKey: OBKFLIBQTYVLKI-UHFFFAOYSA-N
• XLogP: 3.79
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.50
LogP ≤ 5	3.79
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-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111346852) is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(-n2cncn2)cc1)NCC(c1cccc(OC)c1)N1CCCC1.I.

What is the InChIKey of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is OBKFLIBQTYVLKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O.HI/c1-3-27-25(28-16-20-9-11-22(12-10-20)32-19-26-18-30-32)29-17-24(31-13-4-5-14-31)21-7-6-8-23(15-21)33-2;/h6-12,15,18-19,24H,3-5,13-14,16-17H2,1-2H3,(H2,27,28,29);1H.

What are the key properties of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide?

1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 575.50 g/mol, XLogP of 3.79, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[4-(1,2,4-triazol-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111346852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).