1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

C23H39IN4O3 — CID 111246870

About 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (PubChem CID 111246870) has the molecular formula C23H39IN4O3 and a molecular weight of 546.49 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111246870
• Molecular Formula: C23H39IN4O3
• Molecular Weight: 546.49 g/mol
• Exact Mass: 546.21
• IUPAC Name: 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCCN(C(C)C)C(C)C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
• InChI: InChI=1S/C23H38N4O3.HI/c1-17(2)27(18(3)4)11-10-25-22(24-5)26-15-23(8-12-28-13-9-23)19-6-7-20-21(14-19)30-16-29-20;/h6-7,14,17-18H,8-13,15-16H2,1-5H3,(H2,24,25,26);1H
• InChIKey: WOVGOABAIADLCN-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 67.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.49
LogP ≤ 5	3.37
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-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide (CID 111246870) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide.

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

The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is C/N=C(\NCCN(C(C)C)C(C)C)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I.

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

The InChIKey is WOVGOABAIADLCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3.HI/c1-17(2)27(18(3)4)11-10-25-22(24-5)26-15-23(8-12-28-13-9-23)19-6-7-20-21(14-19)30-16-29-20;/h6-7,14,17-18H,8-13,15-16H2,1-5H3,(H2,24,25,26);1H.

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

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide has a molecular weight of 546.49 g/mol, XLogP of 3.37, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-[2-[di(propan-2-yl)amino]ethyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111246870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).