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

C20H33FIN5O — CID 111827870

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111827870) has the molecular formula C20H33FIN5O and a molecular weight of 505.42 g/mol. Its IUPAC name is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111827870
• Molecular Formula: C20H33FIN5O
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.17
• IUPAC Name: 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C20H32FN5O.HI/c1-4-22-20(23-10-6-12-26-11-5-7-19(26)27)24-14-16-8-9-18(21)17(13-16)15-25(2)3;/h8-9,13H,4-7,10-12,14-15H2,1-3H3,(H2,22,23,24);1H
• InChIKey: UQQODGAMQCLLDG-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 59.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	2.57
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-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111827870) is 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(F)c(CN(C)C)c1)NCCCN1CCCC1=O.I.

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

The InChIKey is UQQODGAMQCLLDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O.HI/c1-4-22-20(23-10-6-12-26-11-5-7-19(26)27)24-14-16-8-9-18(21)17(13-16)15-25(2)3;/h8-9,13H,4-7,10-12,14-15H2,1-3H3,(H2,22,23,24);1H.

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

2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 505.42 g/mol, XLogP of 2.57, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111827870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).