2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C19H29Cl2IN4O2 — CID 111146450

About 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146450) has the molecular formula C19H29Cl2IN4O2 and a molecular weight of 543.28 g/mol. Its IUPAC name is 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111146450
• Molecular Formula: C19H29Cl2IN4O2
• Molecular Weight: 543.28 g/mol
• Exact Mass: 542.07
• IUPAC Name: 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCOc1ccc(Cl)cc1Cl)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C19H28Cl2N4O2.HI/c1-2-22-19(23-9-4-12-25-11-3-6-18(25)26)24-10-5-13-27-17-8-7-15(20)14-16(17)21;/h7-8,14H,2-6,9-13H2,1H3,(H2,22,23,24);1H
• InChIKey: ZNYZPKPEJJZFEB-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 65.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.28
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146450) is 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCOc1ccc(Cl)cc1Cl)NCCCN1CCCC1=O.I.

What is the InChIKey of 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is ZNYZPKPEJJZFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28Cl2N4O2.HI/c1-2-22-19(23-9-4-12-25-11-3-6-18(25)26)24-10-5-13-27-17-8-7-15(20)14-16(17)21;/h7-8,14H,2-6,9-13H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 543.28 g/mol, XLogP of 3.95, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2,4-dichlorophenoxy)propyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).