1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

C23H31IN4O4 — CID 111845892

About 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111845892) has the molecular formula C23H31IN4O4 and a molecular weight of 554.43 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• PubChem CID: 111845892
• Molecular Formula: C23H31IN4O4
• Molecular Weight: 554.43 g/mol
• Exact Mass: 554.14
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccccc1OCCN1CCOCC1.I
• InChI: InChI=1S/C23H30N4O4.HI/c1-24-23(25-15-18-6-7-21-22(14-18)31-17-30-21)26-16-19-4-2-3-5-20(19)29-13-10-27-8-11-28-12-9-27;/h2-7,14H,8-13,15-17H2,1H3,(H2,24,25,26);1H
• InChIKey: WZCKZJBOMAZPAK-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 76.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.43
LogP ≤ 5	2.61
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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide (CID 111845892) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide.

What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)OCO2)NCc1ccccc1OCCN1CCOCC1.I.

What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

The InChIKey is WZCKZJBOMAZPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O4.HI/c1-24-23(25-15-18-6-7-21-22(14-18)31-17-30-21)26-16-19-4-2-3-5-20(19)29-13-10-27-8-11-28-12-9-27;/h2-7,14H,8-13,15-17H2,1H3,(H2,24,25,26);1H.

What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide?

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 554.43 g/mol, XLogP of 2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[[2-(2-morpholin-4-ylethoxy)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111845892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).