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

C22H28FN5O2 — CID 111148036

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

1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (PubChem CID 111148036) has the molecular formula C22H28FN5O2 and a molecular weight of 413.50 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

Molecular Properties

• Compound Name: 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• PubChem CID: 111148036
• Molecular Formula: C22H28FN5O2
• Molecular Weight: 413.50 g/mol
• Exact Mass: 413.22
• IUPAC Name: 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
• SMILES: CCN/C(=N\Cc1ccc(Oc2cccnc2)c(F)c1)NCCCN1CCCC1=O
• InChI: InChI=1S/C22H28FN5O2/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)
• InChIKey: VOEBWKVHOYICTL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 78.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.50
LogP ≤ 5	3.08
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'}

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?

The IUPAC name of 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine (CID 111148036) is 1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine.

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

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

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

The InChIKey is VOEBWKVHOYICTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN5O2/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).

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

1-ethyl-2-[(3-fluoro-4-pyridin-3-yloxyphenyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine has a molecular weight of 413.50 g/mol, XLogP of 3.08, 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 is sourced from PubChem (CID 111148036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).