1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C19H27ClFIN4O — CID 111772543

About 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111772543) has the molecular formula C19H27ClFIN4O and a molecular weight of 508.81 g/mol. Its IUPAC name is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111772543
• Molecular Formula: C19H27ClFIN4O
• Molecular Weight: 508.81 g/mol
• Exact Mass: 508.09
• IUPAC Name: 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCCN1CCCC1=O)NC1CC1c1c(F)cccc1Cl.I
• InChI: InChI=1S/C19H26ClFN4O.HI/c1-2-22-19(23-9-5-11-25-10-4-8-17(25)26)24-16-12-13(16)18-14(20)6-3-7-15(18)21;/h3,6-7,13,16H,2,4-5,8-12H2,1H3,(H2,22,23,24);1H
• InChIKey: OYYNLCRRQDBWGN-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 56.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.81
LogP ≤ 5	3.52
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-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111772543) is 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCCN1CCCC1=O)NC1CC1c1c(F)cccc1Cl.I.

What is the InChIKey of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is OYYNLCRRQDBWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26ClFN4O.HI/c1-2-22-19(23-9-5-11-25-10-4-8-17(25)26)24-16-12-13(16)18-14(20)6-3-7-15(18)21;/h3,6-7,13,16H,2,4-5,8-12H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 508.81 g/mol, XLogP of 3.52, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-chloro-6-fluorophenyl)cyclopropyl]-3-ethyl-2-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111772543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).