2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

C22H33IN6 — CID 111192249

About 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide

2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (PubChem CID 111192249) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• PubChem CID: 111192249
• Molecular Formula: C22H33IN6
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCCc1ccccn1.I
• InChI: InChI=1S/C22H32N6.HI/c1-23-22(26-14-11-20-8-5-6-12-24-20)25-13-7-15-27-16-18-28(19-17-27)21-9-3-2-4-10-21;/h2-6,8-10,12H,7,11,13-19H2,1H3,(H2,23,25,26);1H
• InChIKey: PBNMUXRLOJTZOQ-UHFFFAOYSA-N
• XLogP: 2.62
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide (CID 111192249) is 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2ccccc2)CC1)NCCc1ccccn1.I.

What is the InChIKey of 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

The InChIKey is PBNMUXRLOJTZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-23-22(26-14-11-20-8-5-6-12-24-20)25-13-7-15-27-16-18-28(19-17-27)21-9-3-2-4-10-21;/h2-6,8-10,12H,7,11,13-19H2,1H3,(H2,23,25,26);1H.

What are the key properties of 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide?

2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.62, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-(4-phenylpiperazin-1-yl)propyl]-3-(2-pyridin-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111192249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).