1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

C25H31FIN5 — CID 111996336

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (PubChem CID 111996336) has the molecular formula C25H31FIN5 and a molecular weight of 547.46 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111996336
• Molecular Formula: C25H31FIN5
• Molecular Weight: 547.46 g/mol
• Exact Mass: 547.16
• IUPAC Name: 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CC2CCC(C1)N2Cc1ccccc1.I
• InChI: InChI=1S/C25H30FN5.HI/c1-2-28-25(29-16-20-12-19(15-27)8-11-24(20)26)30-21-13-22-9-10-23(14-21)31(22)17-18-6-4-3-5-7-18;/h3-8,11-12,21-23H,2,9-10,13-14,16-17H2,1H3,(H2,28,29,30);1H
• InChIKey: HPOCRBBCMFDLQI-UHFFFAOYSA-N
• XLogP: 4.57
• TPSA: 63.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide (CID 111996336) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cc(C#N)ccc1F)NC1CC2CCC(C1)N2Cc1ccccc1.I.

What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

The InChIKey is HPOCRBBCMFDLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30FN5.HI/c1-2-28-25(29-16-20-12-19(15-27)8-11-24(20)26)30-21-13-22-9-10-23(14-21)31(22)17-18-6-4-3-5-7-18;/h3-8,11-12,21-23H,2,9-10,13-14,16-17H2,1H3,(H2,28,29,30);1H.

What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide?

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide has a molecular weight of 547.46 g/mol, XLogP of 4.57, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111996336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).