2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide

C20H32BrIN4 — CID 111572762

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

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (PubChem CID 111572762) has the molecular formula C20H32BrIN4 and a molecular weight of 535.31 g/mol. Its IUPAC name is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• PubChem CID: 111572762
• Molecular Formula: C20H32BrIN4
• Molecular Weight: 535.31 g/mol
• Exact Mass: 534.09
• IUPAC Name: 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
• SMILES: CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCC1CCN(CC)C1.I
• InChI: InChI=1S/C20H31BrN4.HI/c1-3-22-19(23-13-16-8-11-25(4-2)14-16)24-15-20(9-10-20)17-6-5-7-18(21)12-17;/h5-7,12,16H,3-4,8-11,13-15H2,1-2H3,(H2,22,23,24);1H
• InChIKey: REWHIWAFFUXCJA-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.31
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide?

The IUPAC name of 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide (CID 111572762) is 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide.

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

The canonical SMILES for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(Br)c2)CC1)NCC1CCN(CC)C1.I.

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

The InChIKey is REWHIWAFFUXCJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4.HI/c1-3-22-19(23-13-16-8-11-25(4-2)14-16)24-15-20(9-10-20)17-6-5-7-18(21)12-17;/h5-7,12,16H,3-4,8-11,13-15H2,1-2H3,(H2,22,23,24);1H.

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

2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide has a molecular weight of 535.31 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111572762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).