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

C21H33IN4O3 — CID 111003674

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

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (PubChem CID 111003674) has the molecular formula C21H33IN4O3 and a molecular weight of 516.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• PubChem CID: 111003674
• Molecular Formula: C21H33IN4O3
• Molecular Weight: 516.42 g/mol
• Exact Mass: 516.16
• IUPAC Name: 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCc1ccc2c(c1)OCO2)NCC1(N2CCOCC2)CCCCC1.I
• InChI: InChI=1S/C21H32N4O3.HI/c1-22-20(23-14-17-5-6-18-19(13-17)28-16-27-18)24-15-21(7-3-2-4-8-21)25-9-11-26-12-10-25;/h5-6,13H,2-4,7-12,14-16H2,1H3,(H2,22,23,24);1H
• InChIKey: RCKVNVPMZYZBGX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.42
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
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-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide (CID 111003674) is 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is C/N=C(/NCc1ccc2c(c1)OCO2)NCC1(N2CCOCC2)CCCCC1.I.

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

The InChIKey is RCKVNVPMZYZBGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N4O3.HI/c1-22-20(23-14-17-5-6-18-19(13-17)28-16-27-18)24-15-21(7-3-2-4-8-21)25-9-11-26-12-10-25;/h5-6,13H,2-4,7-12,14-16H2,1H3,(H2,22,23,24);1H.

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

1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide has a molecular weight of 516.42 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzodioxol-5-ylmethyl)-2-methyl-3-[(1-morpholin-4-ylcyclohexyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111003674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).