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

C20H32IN7O — CID 111291674

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (PubChem CID 111291674) has the molecular formula C20H32IN7O and a molecular weight of 513.43 g/mol. Its IUPAC name is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111291674
• Molecular Formula: C20H32IN7O
• Molecular Weight: 513.43 g/mol
• Exact Mass: 513.17
• IUPAC Name: 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide
• SMILES: CCn1cnnc1CN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1.I
• InChI: InChI=1S/C20H31N7O.HI/c1-4-26-15-24-25-19(26)14-23-20(21-2)22-13-18(27-11-5-6-12-27)16-7-9-17(28-3)10-8-16;/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,21,22,23);1H
• InChIKey: UDOAQBVDNBUSQV-UHFFFAOYSA-N
• XLogP: 2.43
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.43
LogP ≤ 5	2.43
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-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide (CID 111291674) is 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is CCn1cnnc1CN/C(=N\C)NCC(c1ccc(OC)cc1)N1CCCC1.I.

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

The InChIKey is UDOAQBVDNBUSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O.HI/c1-4-26-15-24-25-19(26)14-23-20(21-2)22-13-18(27-11-5-6-12-27)16-7-9-17(28-3)10-8-16;/h7-10,15,18H,4-6,11-14H2,1-3H3,(H2,21,22,23);1H.

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

1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide has a molecular weight of 513.43 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-ethyl-1,2,4-triazol-3-yl)methyl]-3-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111291674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).