1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C23H34IN5O3 — CID 111952652

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952652) has the molecular formula C23H34IN5O3 and a molecular weight of 555.46 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111952652
• Molecular Formula: C23H34IN5O3
• Molecular Weight: 555.46 g/mol
• Exact Mass: 555.17
• IUPAC Name: 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1c(C)nn(C)c1C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
• InChI: InChI=1S/C23H33N5O3.HI/c1-5-24-22(25-13-19-16(2)27-28(4)17(19)3)26-14-23(8-10-29-11-9-23)18-6-7-20-21(12-18)31-15-30-20;/h6-7,12H,5,8-11,13-15H2,1-4H3,(H2,24,25,26);1H
• InChIKey: RVRQEZFAGJOLON-UHFFFAOYSA-N
• XLogP: 3.19
• TPSA: 81.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.46
LogP ≤ 5	3.19
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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952652) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I.

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

The InChIKey is RVRQEZFAGJOLON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33N5O3.HI/c1-5-24-22(25-13-19-16(2)27-28(4)17(19)3)26-14-23(8-10-29-11-9-23)18-6-7-20-21(12-18)31-15-30-20;/h6-7,12H,5,8-11,13-15H2,1-4H3,(H2,24,25,26);1H.

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

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 555.46 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).