1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

C20H32BrIN4 — CID 111650167

About 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (PubChem CID 111650167) has the molecular formula C20H32BrIN4 and a molecular weight of 535.31 g/mol. Its IUPAC name is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
• PubChem CID: 111650167
• Molecular Formula: C20H32BrIN4
• Molecular Weight: 535.31 g/mol
• Exact Mass: 534.09
• IUPAC Name: 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCCCCN1CCCC1)NCC1(c2ccccc2Br)CC1.I
• InChI: InChI=1S/C20H31BrN4.HI/c1-22-19(23-12-4-5-13-25-14-6-7-15-25)24-16-20(10-11-20)17-8-2-3-9-18(17)21;/h2-3,8-9H,4-7,10-16H2,1H3,(H2,22,23,24);1H
• InChIKey: YURXUAYURVGUSJ-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 39.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.31
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

The IUPAC name of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide (CID 111650167) is 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide.

What is the SMILES notation for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

The canonical SMILES for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is C/N=C(\NCCCCN1CCCC1)NCC1(c2ccccc2Br)CC1.I.

What is the InChIKey of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

The InChIKey is YURXUAYURVGUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31BrN4.HI/c1-22-19(23-12-4-5-13-25-14-6-7-15-25)24-16-20(10-11-20)17-8-2-3-9-18(17)21;/h2-3,8-9H,4-7,10-16H2,1H3,(H2,22,23,24);1H.

What are the key properties of 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide?

1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide has a molecular weight of 535.31 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2-bromophenyl)cyclopropyl]methyl]-2-methyl-3-(4-pyrrolidin-1-ylbutyl)guanidine;hydroiodide is sourced from PubChem (CID 111650167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).