2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

C24H43IN4O2 — CID 111716423

About 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (PubChem CID 111716423) has the molecular formula C24H43IN4O2 and a molecular weight of 546.54 g/mol. Its IUPAC name is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• PubChem CID: 111716423
• Molecular Formula: C24H43IN4O2
• Molecular Weight: 546.54 g/mol
• Exact Mass: 546.24
• IUPAC Name: 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(CC)(CC)CCO)NCC(c1cccc(OC)c1)N1CCCC1.I
• InChI: InChI=1S/C24H42N4O2.HI/c1-5-24(6-2,13-16-29)19-27-23(25-7-3)26-18-22(28-14-8-9-15-28)20-11-10-12-21(17-20)30-4;/h10-12,17,22,29H,5-9,13-16,18-19H2,1-4H3,(H2,25,26,27);1H
• InChIKey: BTGAYMOAEFZHAC-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 69.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.54
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	3
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 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The IUPAC name of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide (CID 111716423) is 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is CCN/C(=N\CC(CC)(CC)CCO)NCC(c1cccc(OC)c1)N1CCCC1.I.

What is the InChIKey of 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide?

The InChIKey is BTGAYMOAEFZHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H42N4O2.HI/c1-5-24(6-2,13-16-29)19-27-23(25-7-3)26-18-22(28-14-8-9-15-28)20-11-10-12-21(17-20)30-4;/h10-12,17,22,29H,5-9,13-16,18-19H2,1-4H3,(H2,25,26,27);1H.

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

2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide has a molecular weight of 546.54 g/mol, XLogP of 4.19, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111716423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).