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

C24H42IN5O2 — CID 111645729

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

2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (PubChem CID 111645729) has the molecular formula C24H42IN5O2 and a molecular weight of 559.54 g/mol. Its IUPAC name is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• PubChem CID: 111645729
• Molecular Formula: C24H42IN5O2
• Molecular Weight: 559.54 g/mol
• Exact Mass: 559.24
• IUPAC Name: 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCCCOCC1CCOC1)NCCCN1CCN(c2cccc(C)c2)CC1.I
• InChI: InChI=1S/C24H41N5O2.HI/c1-21-6-3-7-23(18-21)29-14-12-28(13-15-29)11-4-9-26-24(25-2)27-10-5-16-30-19-22-8-17-31-20-22;/h3,6-7,18,22H,4-5,8-17,19-20H2,1-2H3,(H2,25,26,27);1H
• InChIKey: BVNRAGNYYWUDFD-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 61.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.54
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide?

The IUPAC name of 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide (CID 111645729) is 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is C/N=C(\NCCCOCC1CCOC1)NCCCN1CCN(c2cccc(C)c2)CC1.I.

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

The InChIKey is BVNRAGNYYWUDFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H41N5O2.HI/c1-21-6-3-7-23(18-21)29-14-12-28(13-15-29)11-4-9-26-24(25-2)27-10-5-16-30-19-22-8-17-31-20-22;/h3,6-7,18,22H,4-5,8-17,19-20H2,1-2H3,(H2,25,26,27);1H.

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

2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide has a molecular weight of 559.54 g/mol, XLogP of 2.73, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methyl-1-[3-[4-(3-methylphenyl)piperazin-1-yl]propyl]-3-[3-(oxolan-3-ylmethoxy)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111645729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).