1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

C23H31FIN5O2 — CID 111215944

About 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (PubChem CID 111215944) has the molecular formula C23H31FIN5O2 and a molecular weight of 555.44 g/mol. Its IUPAC name is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111215944
• Molecular Formula: C23H31FIN5O2
• Molecular Weight: 555.44 g/mol
• Exact Mass: 555.15
• IUPAC Name: 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccccc1OC.I
• InChI: InChI=1S/C23H30FN5O2.HI/c1-25-23(27-17-18-5-3-4-6-21(18)31-2)26-12-11-22(30)29-15-13-28(14-16-29)20-9-7-19(24)8-10-20;/h3-10H,11-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: PQTKNSDEKCFZOD-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 69.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.44
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide (CID 111215944) is 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is C/N=C(/NCCC(=O)N1CCN(c2ccc(F)cc2)CC1)NCc1ccccc1OC.I.

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

The InChIKey is PQTKNSDEKCFZOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30FN5O2.HI/c1-25-23(27-17-18-5-3-4-6-21(18)31-2)26-12-11-22(30)29-15-13-28(14-16-29)20-9-7-19(24)8-10-20;/h3-10H,11-17H2,1-2H3,(H2,25,26,27);1H.

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

1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide has a molecular weight of 555.44 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-3-[(2-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111215944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).