1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C20H33IN4O3 — CID 111792626

About 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111792626) has the molecular formula C20H33IN4O3 and a molecular weight of 504.41 g/mol. Its IUPAC name is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111792626
• Molecular Formula: C20H33IN4O3
• Molecular Weight: 504.41 g/mol
• Exact Mass: 504.16
• IUPAC Name: 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOc1cccc(OC)c1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C20H32N4O3.HI/c1-3-21-20(22-11-6-14-24-13-5-10-19(24)25)23-12-7-15-27-18-9-4-8-17(16-18)26-2;/h4,8-9,16H,3,5-7,10-15H2,1-2H3,(H2,21,22,23);1H
• InChIKey: XXNMDYBONRPCNY-UHFFFAOYSA-N
• XLogP: 2.65
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.41
LogP ≤ 5	2.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111792626) is 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOc1cccc(OC)c1)NCCCN1CCCC1=O.I.

What is the InChIKey of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is XXNMDYBONRPCNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N4O3.HI/c1-3-21-20(22-11-6-14-24-13-5-10-19(24)25)23-12-7-15-27-18-9-4-8-17(16-18)26-2;/h4,8-9,16H,3,5-7,10-15H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 504.41 g/mol, XLogP of 2.65, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[3-(3-methoxyphenoxy)propyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111792626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).