1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

C24H39IN6O — CID 111775411

About 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide

1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (PubChem CID 111775411) has the molecular formula C24H39IN6O and a molecular weight of 554.52 g/mol. Its IUPAC name is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111775411
• Molecular Formula: C24H39IN6O
• Molecular Weight: 554.52 g/mol
• Exact Mass: 554.22
• IUPAC Name: 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1nccn1CC(C)C)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C24H38N6O.HI/c1-5-25-24(28-17-23-26-11-14-30(23)18-19(2)3)27-16-22(29-12-6-7-13-29)20-9-8-10-21(15-20)31-4;/h8-11,14-15,19,22H,5-7,12-13,16-18H2,1-4H3,(H2,25,27,28);1H
• InChIKey: ILZAFFKMMVBGPC-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 66.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.52
LogP ≤ 5	4.06
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-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide (CID 111775411) is 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1nccn1CC(C)C)NCC(c1cccc(OC)c1)N1CCCC1.I.

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

The InChIKey is ILZAFFKMMVBGPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H38N6O.HI/c1-5-25-24(28-17-23-26-11-14-30(23)18-19(2)3)27-16-22(29-12-6-7-13-29)20-9-8-10-21(15-20)31-4;/h8-11,14-15,19,22H,5-7,12-13,16-18H2,1-4H3,(H2,25,27,28);1H.

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

1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide has a molecular weight of 554.52 g/mol, XLogP of 4.06, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111775411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).