1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C22H34IN7 — CID 111358931

About 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111358931) has the molecular formula C22H34IN7 and a molecular weight of 523.47 g/mol. Its IUPAC name is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111358931
• Molecular Formula: C22H34IN7
• Molecular Weight: 523.47 g/mol
• Exact Mass: 523.19
• IUPAC Name: 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccccc1C)NCCCN1CCN(c2ncccn2)CC1.I
• InChI: InChI=1S/C22H33N7.HI/c1-3-23-21(27-18-20-9-5-4-8-19(20)2)24-12-7-13-28-14-16-29(17-15-28)22-25-10-6-11-26-22;/h4-6,8-11H,3,7,12-18H2,1-2H3,(H2,23,24,27);1H
• InChIKey: DPYUTNRFUZXRBC-UHFFFAOYSA-N
• XLogP: 2.67
• TPSA: 68.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.47
LogP ≤ 5	2.67
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 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111358931) is 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccccc1C)NCCCN1CCN(c2ncccn2)CC1.I.

What is the InChIKey of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The InChIKey is DPYUTNRFUZXRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N7.HI/c1-3-23-21(27-18-20-9-5-4-8-19(20)2)24-12-7-13-28-14-16-29(17-15-28)22-25-10-6-11-26-22;/h4-6,8-11H,3,7,12-18H2,1-2H3,(H2,23,24,27);1H.

What are the key properties of 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 523.47 g/mol, XLogP of 2.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-2-[(2-methylphenyl)methyl]-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111358931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).