1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide

C21H27FIN5O — CID 109475248

About 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide

1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide (PubChem CID 109475248) has the molecular formula C21H27FIN5O and a molecular weight of 511.38 g/mol. Its IUPAC name is 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide
• PubChem CID: 109475248
• Molecular Formula: C21H27FIN5O
• Molecular Weight: 511.38 g/mol
• Exact Mass: 511.12
• IUPAC Name: 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide
• SMILES: CCC(CN/C(=N\C)NCCc1cn2ccccc2n1)Oc1cccc(F)c1.I
• InChI: InChI=1S/C21H26FN5O.HI/c1-3-18(28-19-8-6-7-16(22)13-19)14-25-21(23-2)24-11-10-17-15-27-12-5-4-9-20(27)26-17;/h4-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,23,24,25);1H
• InChIKey: WPQPMSLSJCZBFD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 62.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.38
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide (CID 109475248) is 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide is CCC(CN/C(=N\C)NCCc1cn2ccccc2n1)Oc1cccc(F)c1.I.

What is the InChIKey of 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

The InChIKey is WPQPMSLSJCZBFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN5O.HI/c1-3-18(28-19-8-6-7-16(22)13-19)14-25-21(23-2)24-11-10-17-15-27-12-5-4-9-20(27)26-17;/h4-9,12-13,15,18H,3,10-11,14H2,1-2H3,(H2,23,24,25);1H.

What are the key properties of 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide?

1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide has a molecular weight of 511.38 g/mol, XLogP of 3.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-fluorophenoxy)butyl]-3-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-methylguanidine;hydroiodide is sourced from PubChem (CID 109475248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).