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

C22H30ClIN6O — CID 111176737

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (PubChem CID 111176737) has the molecular formula C22H30ClIN6O and a molecular weight of 556.88 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111176737
• Molecular Formula: C22H30ClIN6O
• Molecular Weight: 556.88 g/mol
• Exact Mass: 556.12
• IUPAC Name: 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccc(Cl)c1)NCCC(=O)N1CCN(c2ccccn2)CC1.I
• InChI: InChI=1S/C22H29ClN6O.HI/c1-2-24-22(27-17-18-6-5-7-19(23)16-18)26-11-9-21(30)29-14-12-28(13-15-29)20-8-3-4-10-25-20;/h3-8,10,16H,2,9,11-15,17H2,1H3,(H2,24,26,27);1H
• InChIKey: UKOXBRSGYNAHKY-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 72.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.88
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
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 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide (CID 111176737) is 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccc(Cl)c1)NCCC(=O)N1CCN(c2ccccn2)CC1.I.

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

The InChIKey is UKOXBRSGYNAHKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN6O.HI/c1-2-24-22(27-17-18-6-5-7-19(23)16-18)26-11-9-21(30)29-14-12-28(13-15-29)20-8-3-4-10-25-20;/h3-8,10,16H,2,9,11-15,17H2,1H3,(H2,24,26,27);1H.

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

2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide has a molecular weight of 556.88 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(3-chlorophenyl)methyl]-1-ethyl-3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111176737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).