2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

C22H33IN6 — CID 110968961

About 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide

2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (PubChem CID 110968961) has the molecular formula C22H33IN6 and a molecular weight of 508.45 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• PubChem CID: 110968961
• Molecular Formula: C22H33IN6
• Molecular Weight: 508.45 g/mol
• Exact Mass: 508.18
• IUPAC Name: 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCc1ccccn1.I
• InChI: InChI=1S/C22H32N6.HI/c1-19-7-5-9-21(17-19)28-15-13-27(14-16-28)12-6-11-25-22(23-2)26-18-20-8-3-4-10-24-20;/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H2,23,25,26);1H
• InChIKey: DKQUUEJQSFNCAD-UHFFFAOYSA-N
• XLogP: 2.89
• TPSA: 55.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.45
LogP ≤ 5	2.89
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-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide (CID 110968961) is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is C/N=C(/NCCCN1CCN(c2cccc(C)c2)CC1)NCc1ccccn1.I.

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

The InChIKey is DKQUUEJQSFNCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N6.HI/c1-19-7-5-9-21(17-19)28-15-13-27(14-16-28)12-6-11-25-22(23-2)26-18-20-8-3-4-10-24-20;/h3-5,7-10,17H,6,11-16,18H2,1-2H3,(H2,23,25,26);1H.

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

2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 508.45 g/mol, XLogP of 2.89, 7 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-(3-methylphenyl)piperazin-1-yl]propyl]-3-(pyridin-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 110968961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).