1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

C22H29FIN5O2 — CID 111148035

About 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111148035) has the molecular formula C22H29FIN5O2 and a molecular weight of 541.41 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111148035
• Molecular Formula: C22H29FIN5O2
• Molecular Weight: 541.41 g/mol
• Exact Mass: 541.14
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCCCN1CCCC1=O.I
• InChI: InChI=1S/C22H28FN5O2.HI/c1-2-25-22(26-11-5-13-28-12-4-7-21(28)29)27-15-17-8-9-20(19(23)14-17)30-18-6-3-10-24-16-18;/h3,6,8-10,14,16H,2,4-5,7,11-13,15H2,1H3,(H2,25,26,27);1H
• InChIKey: CKVXAEFMYXCTJV-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.41
LogP ≤ 5	3.70
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-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide (CID 111148035) is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCCCN1CCCC1=O.I.

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

The InChIKey is CKVXAEFMYXCTJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2.HI/c1-2-25-22(26-11-5-13-28-12-4-7-21(28)29)27-15-17-8-9-20(19(23)14-17)30-18-6-3-10-24-16-18;/h3,6,8-10,14,16H,2,4-5,7,11-13,15H2,1H3,(H2,25,26,27);1H.

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

1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 541.41 g/mol, XLogP of 3.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111148035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).