2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

C20H28BrIN4O2 — CID 111753600

About 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide

2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111753600) has the molecular formula C20H28BrIN4O2 and a molecular weight of 563.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111753600
• Molecular Formula: C20H28BrIN4O2
• Molecular Weight: 563.28 g/mol
• Exact Mass: 562.04
• IUPAC Name: 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: Brc1ccc(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)cc1.I
• InChI: InChI=1S/C20H27BrN4O2.HI/c21-18-5-3-17(4-6-18)16-24-20(22-8-7-19-2-1-13-27-19)23-9-10-25-11-14-26-15-12-25;/h1-6,13H,7-12,14-16H2,(H2,22,23,24);1H
• InChIKey: SBQPPKWHVARMKY-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 62.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.28
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

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-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111753600) is 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is Brc1ccc(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)cc1.I.

What is the InChIKey of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

The InChIKey is SBQPPKWHVARMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27BrN4O2.HI/c21-18-5-3-17(4-6-18)16-24-20(22-8-7-19-2-1-13-27-19)23-9-10-25-11-14-26-15-12-25;/h1-6,13H,7-12,14-16H2,(H2,22,23,24);1H.

What are the key properties of 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide?

2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 563.28 g/mol, XLogP of 3.27, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-bromophenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111753600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).