1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

C18H27ClIN7O — CID 111706064

About 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide

1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111706064) has the molecular formula C18H27ClIN7O and a molecular weight of 519.82 g/mol. Its IUPAC name is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111706064
• Molecular Formula: C18H27ClIN7O
• Molecular Weight: 519.82 g/mol
• Exact Mass: 519.10
• IUPAC Name: 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(\NCc1ncnn1C)NCC(c1ccc(Cl)cc1)N1CCOCC1.I
• InChI: InChI=1S/C18H26ClN7O.HI/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-7-9-27-10-8-26)14-3-5-15(19)6-4-14;/h3-6,13,16H,7-12H2,1-2H3,(H2,20,21,22);1H
• InChIKey: WKVNJEVOOWQMIA-UHFFFAOYSA-N
• XLogP: 1.83
• TPSA: 79.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.82
LogP ≤ 5	1.83
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-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide (CID 111706064) is 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is C/N=C(\NCc1ncnn1C)NCC(c1ccc(Cl)cc1)N1CCOCC1.I.

What is the InChIKey of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

The InChIKey is WKVNJEVOOWQMIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClN7O.HI/c1-20-18(22-12-17-23-13-24-25(17)2)21-11-16(26-7-9-27-10-8-26)14-3-5-15(19)6-4-14;/h3-6,13,16H,7-12H2,1-2H3,(H2,20,21,22);1H.

What are the key properties of 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide?

1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 519.82 g/mol, XLogP of 1.83, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-2-methyl-3-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111706064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).