1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C21H32IN7O3 — CID 111777892

About 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111777892) has the molecular formula C21H32IN7O3 and a molecular weight of 557.44 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111777892
• Molecular Formula: C21H32IN7O3
• Molecular Weight: 557.44 g/mol
• Exact Mass: 557.16
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: Cc1nnc(C/N=C(/NCCc2ccc3c(c2)OCO3)NCCN2CCOCC2)n1C.I
• InChI: InChI=1S/C21H31N7O3.HI/c1-16-25-26-20(27(16)2)14-24-21(23-7-8-28-9-11-29-12-10-28)22-6-5-17-3-4-18-19(13-17)31-15-30-18;/h3-4,13H,5-12,14-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: VFPICSZACVWUFO-UHFFFAOYSA-N
• XLogP: 1.08
• TPSA: 98.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.44
LogP ≤ 5	1.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111777892) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is Cc1nnc(C/N=C(/NCCc2ccc3c(c2)OCO3)NCCN2CCOCC2)n1C.I.

What is the InChIKey of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is VFPICSZACVWUFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N7O3.HI/c1-16-25-26-20(27(16)2)14-24-21(23-7-8-28-9-11-29-12-10-28)22-6-5-17-3-4-18-19(13-17)31-15-30-18;/h3-4,13H,5-12,14-15H2,1-2H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 557.44 g/mol, XLogP of 1.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111777892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).