1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

C20H30ClIN8O — CID 111700964

About 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide

1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111700964) has the molecular formula C20H30ClIN8O and a molecular weight of 560.87 g/mol. Its IUPAC name is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111700964
• Molecular Formula: C20H30ClIN8O
• Molecular Weight: 560.87 g/mol
• Exact Mass: 560.13
• IUPAC Name: 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide
• SMILES: CCc1nncn1CCN/C(=N\C)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.I
• InChI: InChI=1S/C20H29ClN8O.HI/c1-3-18-26-25-15-29(18)9-8-23-20(22-2)24-14-19(30)28-12-10-27(11-13-28)17-6-4-16(21)5-7-17;/h4-7,15H,3,8-14H2,1-2H3,(H2,22,23,24);1H
• InChIKey: MHXXBMLVAKMVQD-UHFFFAOYSA-N
• XLogP: 1.63
• TPSA: 90.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.87
LogP ≤ 5	1.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide (CID 111700964) is 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is CCc1nncn1CCN/C(=N\C)NCC(=O)N1CCN(c2ccc(Cl)cc2)CC1.I.

What is the InChIKey of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

The InChIKey is MHXXBMLVAKMVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29ClN8O.HI/c1-3-18-26-25-15-29(18)9-8-23-20(22-2)24-14-19(30)28-12-10-27(11-13-28)17-6-4-16(21)5-7-17;/h4-7,15H,3,8-14H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide?

1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 560.87 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-(4-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-3-[2-(3-ethyl-1,2,4-triazol-4-yl)ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111700964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).