1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

C24H38FIN4O — CID 111918968

About 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (PubChem CID 111918968) has the molecular formula C24H38FIN4O and a molecular weight of 544.50 g/mol. Its IUPAC name is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• PubChem CID: 111918968
• Molecular Formula: C24H38FIN4O
• Molecular Weight: 544.50 g/mol
• Exact Mass: 544.21
• IUPAC Name: 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCN(C2CCCC2)C1.I
• InChI: InChI=1S/C24H37FN4O.HI/c1-2-26-23(28-21-10-13-29(17-21)22-8-3-4-9-22)27-18-24(11-14-30-15-12-24)19-6-5-7-20(25)16-19;/h5-7,16,21-22H,2-4,8-15,17-18H2,1H3,(H2,26,27,28);1H
• InChIKey: HSHABEWSZVNHKD-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.50
LogP ≤ 5	4.06
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-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide (CID 111918968) is 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCN(C2CCCC2)C1.I.

What is the InChIKey of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

The InChIKey is HSHABEWSZVNHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37FN4O.HI/c1-2-26-23(28-21-10-13-29(17-21)22-8-3-4-9-22)27-18-24(11-14-30-15-12-24)19-6-5-7-20(25)16-19;/h5-7,16,21-22H,2-4,8-15,17-18H2,1H3,(H2,26,27,28);1H.

What are the key properties of 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide?

1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide has a molecular weight of 544.50 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111918968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).