N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

C23H34FIN4O2 — CID 111302768

About N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide

N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (PubChem CID 111302768) has the molecular formula C23H34FIN4O2 and a molecular weight of 544.45 g/mol. Its IUPAC name is N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

Molecular Properties

• Compound Name: N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• PubChem CID: 111302768
• Molecular Formula: C23H34FIN4O2
• Molecular Weight: 544.45 g/mol
• Exact Mass: 544.17
• IUPAC Name: N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide
• SMILES: CCN/C(=N\CC1(c2ccc(F)cc2)CCC1)N1CCN(C(=O)C2CCCO2)CC1.I
• InChI: InChI=1S/C23H33FN4O2.HI/c1-2-25-22(26-17-23(10-4-11-23)18-6-8-19(24)9-7-18)28-14-12-27(13-15-28)21(29)20-5-3-16-30-20;/h6-9,20H,2-5,10-17H2,1H3,(H,25,26);1H
• InChIKey: YHYYLRBOAWHFJD-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 57.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.45
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	1
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 N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The IUPAC name of N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide (CID 111302768) is N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide.

What is the SMILES notation for N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The canonical SMILES for N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is CCN/C(=N\CC1(c2ccc(F)cc2)CCC1)N1CCN(C(=O)C2CCCO2)CC1.I.

What is the InChIKey of N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

The InChIKey is YHYYLRBOAWHFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FN4O2.HI/c1-2-25-22(26-17-23(10-4-11-23)18-6-8-19(24)9-7-18)28-14-12-27(13-15-28)21(29)20-5-3-16-30-20;/h6-9,20H,2-5,10-17H2,1H3,(H,25,26);1H.

What are the key properties of N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide?

N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide has a molecular weight of 544.45 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-N'-[[1-(4-fluorophenyl)cyclobutyl]methyl]-4-(oxolane-2-carbonyl)piperazine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111302768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).