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

C21H31ClIN7 — CID 111294138

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

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (PubChem CID 111294138) has the molecular formula C21H31ClIN7 and a molecular weight of 543.89 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• PubChem CID: 111294138
• Molecular Formula: C21H31ClIN7
• Molecular Weight: 543.89 g/mol
• Exact Mass: 543.14
• IUPAC Name: 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CCN1CCN(c2ncccn2)CC1)N(C)Cc1ccc(Cl)cc1.I
• InChI: InChI=1S/C21H30ClN7.HI/c1-3-23-20(27(2)17-18-5-7-19(22)8-6-18)26-11-12-28-13-15-29(16-14-28)21-24-9-4-10-25-21;/h4-10H,3,11-17H2,1-2H3,(H,23,26);1H
• InChIKey: MSTLRWOHVBXEGD-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 59.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.89
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide (CID 111294138) is 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is CCN/C(=N\CCN1CCN(c2ncccn2)CC1)N(C)Cc1ccc(Cl)cc1.I.

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

The InChIKey is MSTLRWOHVBXEGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30ClN7.HI/c1-3-23-20(27(2)17-18-5-7-19(22)8-6-18)26-11-12-28-13-15-29(16-14-28)21-24-9-4-10-25-21;/h4-10H,3,11-17H2,1-2H3,(H,23,26);1H.

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

1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide has a molecular weight of 543.89 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-chlorophenyl)methyl]-3-ethyl-1-methyl-2-[2-(4-pyrimidin-2-ylpiperazin-1-yl)ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111294138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).