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

C24H33IN4O3 — CID 111380324

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (PubChem CID 111380324) has the molecular formula C24H33IN4O3 and a molecular weight of 552.46 g/mol. Its IUPAC name is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• PubChem CID: 111380324
• Molecular Formula: C24H33IN4O3
• Molecular Weight: 552.46 g/mol
• Exact Mass: 552.16
• IUPAC Name: 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
• SMILES: C/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(C)c1)N1CCOCC1.I
• InChI: InChI=1S/C24H32N4O3.HI/c1-18-4-3-5-20(14-18)21(28-10-12-29-13-11-28)16-27-24(25-2)26-9-8-19-6-7-22-23(15-19)31-17-30-22;/h3-7,14-15,21H,8-13,16-17H2,1-2H3,(H2,25,26,27);1H
• InChIKey: JUBOPYKVXNHDEB-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	552.46
LogP ≤ 5	3.12
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-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide (CID 111380324) is 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is C/N=C(/NCCc1ccc2c(c1)OCO2)NCC(c1cccc(C)c1)N1CCOCC1.I.

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

The InChIKey is JUBOPYKVXNHDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N4O3.HI/c1-18-4-3-5-20(14-18)21(28-10-12-29-13-11-28)16-27-24(25-2)26-9-8-19-6-7-22-23(15-19)31-17-30-22;/h3-7,14-15,21H,8-13,16-17H2,1-2H3,(H2,25,26,27);1H.

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

1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide has a molecular weight of 552.46 g/mol, XLogP of 3.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(1,3-benzodioxol-5-yl)ethyl]-2-methyl-3-[2-(3-methylphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide is sourced from PubChem (CID 111380324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).