1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

C21H28BrIN4O2 — CID 111649953

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (PubChem CID 111649953) has the molecular formula C21H28BrIN4O2 and a molecular weight of 575.29 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• PubChem CID: 111649953
• Molecular Formula: C21H28BrIN4O2
• Molecular Weight: 575.29 g/mol
• Exact Mass: 574.04
• IUPAC Name: 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide
• SMILES: C/N=C(\NCc1cccnc1OCCOC)NCC1(c2ccccc2Br)CC1.I
• InChI: InChI=1S/C21H27BrN4O2.HI/c1-23-20(25-14-16-6-5-11-24-19(16)28-13-12-27-2)26-15-21(9-10-21)17-7-3-4-8-18(17)22;/h3-8,11H,9-10,12-15H2,1-2H3,(H2,23,25,26);1H
• InChIKey: XYJSNVUITOFQKZ-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 67.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.29
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide (CID 111649953) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is C/N=C(\NCc1cccnc1OCCOC)NCC1(c2ccccc2Br)CC1.I.

What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

The InChIKey is XYJSNVUITOFQKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27BrN4O2.HI/c1-23-20(25-14-16-6-5-11-24-19(16)28-13-12-27-2)26-15-21(9-10-21)17-7-3-4-8-18(17)22;/h3-8,11H,9-10,12-15H2,1-2H3,(H2,23,25,26);1H.

What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide?

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide has a molecular weight of 575.29 g/mol, XLogP of 3.88, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-3-[[2-(2-methoxyethoxy)-3-pyridinyl]methyl]-2-methylguanidine;hydroiodide is sourced from PubChem (CID 111649953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).