1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

C23H37IN4O — CID 111995028

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (PubChem CID 111995028) has the molecular formula C23H37IN4O and a molecular weight of 512.48 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
• PubChem CID: 111995028
• Molecular Formula: C23H37IN4O
• Molecular Weight: 512.48 g/mol
• Exact Mass: 512.20
• IUPAC Name: 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(O)CCCC1)NC1CC2CCC(C1)N2Cc1ccccc1.I
• InChI: InChI=1S/C23H36N4O.HI/c1-2-24-22(25-17-23(28)12-6-7-13-23)26-19-14-20-10-11-21(15-19)27(20)16-18-8-4-3-5-9-18;/h3-5,8-9,19-21,28H,2,6-7,10-17H2,1H3,(H2,24,25,26);1H
• InChIKey: WWVMTRQWZGJSMM-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 59.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.48
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
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)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide (CID 111995028) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(O)CCCC1)NC1CC2CCC(C1)N2Cc1ccccc1.I.

What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

The InChIKey is WWVMTRQWZGJSMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O.HI/c1-2-24-22(25-17-23(28)12-6-7-13-23)26-19-14-20-10-11-21(15-19)27(20)16-18-8-4-3-5-9-18;/h3-5,8-9,19-21,28H,2,6-7,10-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide?

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide has a molecular weight of 512.48 g/mol, XLogP of 3.66, 6 rotatable bonds, 3 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)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111995028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).