1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C21H34FIN6O2 — CID 111072408

About 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111072408) has the molecular formula C21H34FIN6O2 and a molecular weight of 548.45 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111072408
• Molecular Formula: C21H34FIN6O2
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.18
• IUPAC Name: 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCCN1CCOCC1.I
• InChI: InChI=1S/C21H33FN6O2.HI/c1-23-21(25-8-9-26-14-16-30-17-15-26)24-7-6-20(29)28-12-10-27(11-13-28)19-4-2-18(22)3-5-19;/h2-5H,6-17H2,1H3,(H2,23,24,25);1H
• InChIKey: JDFHZKVTYLOYNA-UHFFFAOYSA-N
• XLogP: 0.98
• TPSA: 72.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111072408) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCCN1CCOCC1.I.

What is the InChIKey of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is JDFHZKVTYLOYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FN6O2.HI/c1-23-21(25-8-9-26-14-16-30-17-15-26)24-7-6-20(29)28-12-10-27(11-13-28)19-4-2-18(22)3-5-19;/h2-5H,6-17H2,1H3,(H2,23,24,25);1H.

What are the key properties of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 548.45 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-2-methyl-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111072408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).