2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

C18H28BrIN4O3 — CID 111928990

About 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (PubChem CID 111928990) has the molecular formula C18H28BrIN4O3 and a molecular weight of 555.26 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• PubChem CID: 111928990
• Molecular Formula: C18H28BrIN4O3
• Molecular Weight: 555.26 g/mol
• Exact Mass: 554.04
• IUPAC Name: 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCC(=O)N1CCCC1.I
• InChI: InChI=1S/C18H27BrN4O3.HI/c1-4-20-18(22-12-17(24)23-7-5-6-8-23)21-11-13-9-15(25-2)16(26-3)10-14(13)19;/h9-10H,4-8,11-12H2,1-3H3,(H2,20,21,22);1H
• InChIKey: SCNNPKGBOJLYCZ-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 75.19 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.26
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide (CID 111928990) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is CCN/C(=N\Cc1cc(OC)c(OC)cc1Br)NCC(=O)N1CCCC1.I.

What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

The InChIKey is SCNNPKGBOJLYCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O3.HI/c1-4-20-18(22-12-17(24)23-7-5-6-8-23)21-11-13-9-15(25-2)16(26-3)10-14(13)19;/h9-10H,4-8,11-12H2,1-3H3,(H2,20,21,22);1H.

What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide?

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide has a molecular weight of 555.26 g/mol, XLogP of 2.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111928990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).