1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

C20H29ClIN5O3 — CID 111655945

About 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (PubChem CID 111655945) has the molecular formula C20H29ClIN5O3 and a molecular weight of 549.84 g/mol. Its IUPAC name is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• PubChem CID: 111655945
• Molecular Formula: C20H29ClIN5O3
• Molecular Weight: 549.84 g/mol
• Exact Mass: 549.10
• IUPAC Name: 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(Cl)c2c(c1)OCCO2.I
• InChI: InChI=1S/C20H28ClN5O3.HI/c1-4-22-19(24-13-20(2,27)15-11-25-26(3)12-15)23-6-5-14-9-16(21)18-17(10-14)28-7-8-29-18;/h9-12,27H,4-8,13H2,1-3H3,(H2,22,23,24);1H
• InChIKey: DOEYUFFWWMIJQC-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 92.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.84
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	3
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-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The IUPAC name of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide (CID 111655945) is 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide.

What is the SMILES notation for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The canonical SMILES for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cnn(C)c1)NCCc1cc(Cl)c2c(c1)OCCO2.I.

What is the InChIKey of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

The InChIKey is DOEYUFFWWMIJQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28ClN5O3.HI/c1-4-22-19(24-13-20(2,27)15-11-25-26(3)12-15)23-6-5-14-9-16(21)18-17(10-14)28-7-8-29-18;/h9-12,27H,4-8,13H2,1-3H3,(H2,22,23,24);1H.

What are the key properties of 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide?

1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide has a molecular weight of 549.84 g/mol, XLogP of 2.47, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide is sourced from PubChem (CID 111655945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).