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

C18H27BrFIN4O — CID 111146954

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

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111146954) has the molecular formula C18H27BrFIN4O and a molecular weight of 541.25 g/mol. Its IUPAC name is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111146954
• Molecular Formula: C18H27BrFIN4O
• Molecular Weight: 541.25 g/mol
• Exact Mass: 540.04
• IUPAC Name: 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NCCc1ccc(F)c(Br)c1.I
• InChI: InChI=1S/C18H26BrFN4O.HI/c1-2-21-18(22-9-4-12-24-11-3-5-17(24)25)23-10-8-14-6-7-16(20)15(19)13-14;/h6-7,13H,2-5,8-12H2,1H3,(H2,21,22,23);1H
• InChIKey: RTRBZDFXNWFIES-UHFFFAOYSA-N
• XLogP: 3.32
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.25
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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

The IUPAC name of 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111146954) is 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NCCc1ccc(F)c(Br)c1.I.

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

The InChIKey is RTRBZDFXNWFIES-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrFN4O.HI/c1-2-21-18(22-9-4-12-24-11-3-5-17(24)25)23-10-8-14-6-7-16(20)15(19)13-14;/h6-7,13H,2-5,8-12H2,1H3,(H2,21,22,23);1H.

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

1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 541.25 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-bromo-4-fluorophenyl)ethyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111146954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).