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

C21H28IN3O3S — CID 111940782

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

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (PubChem CID 111940782) has the molecular formula C21H28IN3O3S and a molecular weight of 529.44 g/mol. Its IUPAC name is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 111940782
• Molecular Formula: C21H28IN3O3S
• Molecular Weight: 529.44 g/mol
• Exact Mass: 529.09
• IUPAC Name: 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1ccsc1)NCC1(c2ccc3c(c2)OCO3)CCOCC1.I
• InChI: InChI=1S/C21H27N3O3S.HI/c1-2-22-20(23-12-16-5-10-28-13-16)24-14-21(6-8-25-9-7-21)17-3-4-18-19(11-17)27-15-26-18;/h3-5,10-11,13H,2,6-9,12,14-15H2,1H3,(H2,22,23,24);1H
• InChIKey: QDVANTPFQPANOI-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 64.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.44
LogP ≤ 5	3.90
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-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide (CID 111940782) is 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is CCN/C(=N\Cc1ccsc1)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-(thiophen-3-ylmethyl)guanidine;hydroiodide?

The InChIKey is QDVANTPFQPANOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S.HI/c1-2-22-20(23-12-16-5-10-28-13-16)24-14-21(6-8-25-9-7-21)17-3-4-18-19(11-17)27-15-26-18;/h3-5,10-11,13H,2,6-9,12,14-15H2,1H3,(H2,22,23,24);1H.

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

1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 529.44 g/mol, XLogP of 3.90, 6 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-ethyl-2-(thiophen-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111940782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).