2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide

C19H27BrIN5 — CID 111572402

About 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (PubChem CID 111572402) has the molecular formula C19H27BrIN5 and a molecular weight of 532.27 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111572402
• Molecular Formula: C19H27BrIN5
• Molecular Weight: 532.27 g/mol
• Exact Mass: 531.05
• IUPAC Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCCn1ccnc1.I
• InChI: InChI=1S/C19H26BrN5.HI/c1-2-22-18(23-9-4-11-25-12-10-21-15-25)24-14-19(7-8-19)16-5-3-6-17(20)13-16;/h3,5-6,10,12-13,15H,2,4,7-9,11,14H2,1H3,(H2,22,23,24);1H
• InChIKey: VFZXAQZZWGPZLI-UHFFFAOYSA-N
• XLogP: 3.94
• TPSA: 54.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.27
LogP ≤ 5	3.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide (CID 111572402) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCCCn1ccnc1.I.

What is the InChIKey of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?

The InChIKey is VFZXAQZZWGPZLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN5.HI/c1-2-22-18(23-9-4-11-25-12-10-21-15-25)24-14-19(7-8-19)16-5-3-6-17(20)13-16;/h3,5-6,10,12-13,15H,2,4,7-9,11,14H2,1H3,(H2,22,23,24);1H.

What are the key properties of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide?

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide has a molecular weight of 532.27 g/mol, XLogP of 3.94, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111572402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).