1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide

C20H33FIN5O — CID 111158514

About 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide

1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide (PubChem CID 111158514) has the molecular formula C20H33FIN5O and a molecular weight of 505.42 g/mol. Its IUPAC name is 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide
• PubChem CID: 111158514
• Molecular Formula: C20H33FIN5O
• Molecular Weight: 505.42 g/mol
• Exact Mass: 505.17
• IUPAC Name: 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide
• SMILES: CCCCN(C)/C(=N\C)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I
• InChI: InChI=1S/C20H32FN5O.HI/c1-4-5-12-24(3)20(22-2)23-11-10-19(27)26-15-13-25(14-16-26)18-8-6-17(21)7-9-18;/h6-9H,4-5,10-16H2,1-3H3,(H,22,23);1H
• InChIKey: PLZHRRANWVYHAM-UHFFFAOYSA-N
• XLogP: 2.79
• TPSA: 51.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.42
LogP ≤ 5	2.79
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 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide?

The IUPAC name of 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide (CID 111158514) is 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide.

What is the SMILES notation for 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide?

The canonical SMILES for 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide is CCCCN(C)/C(=N\C)NCCC(=O)N1CCN(c2ccc(F)cc2)CC1.I.

What is the InChIKey of 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide?

The InChIKey is PLZHRRANWVYHAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN5O.HI/c1-4-5-12-24(3)20(22-2)23-11-10-19(27)26-15-13-25(14-16-26)18-8-6-17(21)7-9-18;/h6-9H,4-5,10-16H2,1-3H3,(H,22,23);1H.

What are the key properties of 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide?

1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide has a molecular weight of 505.42 g/mol, XLogP of 2.79, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-3-[3-[4-(4-fluorophenyl)piperazin-1-yl]-3-oxopropyl]-1,2-dimethylguanidine;hydroiodide is sourced from PubChem (CID 111158514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).