1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C25H44IN5O2 — CID 111789507

About 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111789507) has the molecular formula C25H44IN5O2 and a molecular weight of 573.56 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111789507
• Molecular Formula: C25H44IN5O2
• Molecular Weight: 573.56 g/mol
• Exact Mass: 573.25
• IUPAC Name: 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCC1CCN(CCOC)CC1.I
• InChI: InChI=1S/C25H43N5O2.HI/c1-4-26-25(27-19-21-10-14-29(15-11-21)16-17-31-2)28-20-24(30-12-5-6-13-30)22-8-7-9-23(18-22)32-3;/h7-9,18,21,24H,4-6,10-17,19-20H2,1-3H3,(H2,26,27,28);1H
• InChIKey: UEGVKQHRHNFGGE-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.56
LogP ≤ 5	3.36
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-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111789507) is 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(c1cccc(OC)c1)N1CCCC1)NCC1CCN(CCOC)CC1.I.

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

The InChIKey is UEGVKQHRHNFGGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H43N5O2.HI/c1-4-26-25(27-19-21-10-14-29(15-11-21)16-17-31-2)28-20-24(30-12-5-6-13-30)22-8-7-9-23(18-22)32-3;/h7-9,18,21,24H,4-6,10-17,19-20H2,1-3H3,(H2,26,27,28);1H.

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

1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 573.56 g/mol, XLogP of 3.36, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[[1-(2-methoxyethyl)piperidin-4-yl]methyl]-2-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111789507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).