1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

C18H28BrIN4O — CID 119150958

About 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (PubChem CID 119150958) has the molecular formula C18H28BrIN4O and a molecular weight of 523.26 g/mol. Its IUPAC name is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
• PubChem CID: 119150958
• Molecular Formula: C18H28BrIN4O
• Molecular Weight: 523.26 g/mol
• Exact Mass: 522.05
• IUPAC Name: 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide
• SMILES: C/N=C(\NCC1CCOC1)NCC1CCN(c2ccc(Br)cc2)C1.I
• InChI: InChI=1S/C18H27BrN4O.HI/c1-20-18(22-11-15-7-9-24-13-15)21-10-14-6-8-23(12-14)17-4-2-16(19)3-5-17;/h2-5,14-15H,6-13H2,1H3,(H2,20,21,22);1H
• InChIKey: YUGHJKTYAMPSKK-UHFFFAOYSA-N
• XLogP: 3.09
• TPSA: 48.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.26
LogP ≤ 5	3.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

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 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide?

The IUPAC name of 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide (CID 119150958) is 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide.

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

The canonical SMILES for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is C/N=C(\NCC1CCOC1)NCC1CCN(c2ccc(Br)cc2)C1.I.

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

The InChIKey is YUGHJKTYAMPSKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrN4O.HI/c1-20-18(22-11-15-7-9-24-13-15)21-10-14-6-8-23(12-14)17-4-2-16(19)3-5-17;/h2-5,14-15H,6-13H2,1H3,(H2,20,21,22);1H.

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

1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide has a molecular weight of 523.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(4-bromophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(oxolan-3-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 119150958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).