1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

C23H33IN6O — CID 110951101

About 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide

1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 110951101) has the molecular formula C23H33IN6O and a molecular weight of 536.46 g/mol. Its IUPAC name is 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 110951101
• Molecular Formula: C23H33IN6O
• Molecular Weight: 536.46 g/mol
• Exact Mass: 536.18
• IUPAC Name: 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N(C)Cc1ccccc1.I
• InChI: InChI=1S/C23H32N6O.HI/c1-3-24-23(27(2)19-20-9-5-4-6-10-20)26-14-12-22(30)29-17-15-28(16-18-29)21-11-7-8-13-25-21;/h4-11,13H,3,12,14-19H2,1-2H3,(H,24,26);1H
• InChIKey: UBNWWSDEWHIQQF-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 64.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 110951101) is 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CCC(=O)N1CCN(c2ccccn2)CC1)N(C)Cc1ccccc1.I.

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

The InChIKey is UBNWWSDEWHIQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O.HI/c1-3-24-23(27(2)19-20-9-5-4-6-10-20)26-14-12-22(30)29-17-15-28(16-18-29)21-11-7-8-13-25-21;/h4-11,13H,3,12,14-19H2,1-2H3,(H,24,26);1H.

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

1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 536.46 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-3-ethyl-1-methyl-2-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 110951101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).