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

C22H33IN4O4 — CID 111777297

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

2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (PubChem CID 111777297) has the molecular formula C22H33IN4O4 and a molecular weight of 544.43 g/mol. Its IUPAC name is 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• PubChem CID: 111777297
• Molecular Formula: C22H33IN4O4
• Molecular Weight: 544.43 g/mol
• Exact Mass: 544.15
• IUPAC Name: 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide
• SMILES: COc1ccc(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)c(OC)c1.I
• InChI: InChI=1S/C22H32N4O4.HI/c1-27-20-6-5-18(21(16-20)28-2)17-25-22(23-8-7-19-4-3-13-30-19)24-9-10-26-11-14-29-15-12-26;/h3-6,13,16H,7-12,14-15,17H2,1-2H3,(H2,23,24,25);1H
• InChIKey: FPGWJSMBEAWIBP-UHFFFAOYSA-N
• XLogP: 2.52
• TPSA: 80.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.43
LogP ≤ 5	2.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide (CID 111777297) is 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide.

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

The canonical SMILES for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is COc1ccc(C/N=C(/NCCc2ccco2)NCCN2CCOCC2)c(OC)c1.I.

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

The InChIKey is FPGWJSMBEAWIBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N4O4.HI/c1-27-20-6-5-18(21(16-20)28-2)17-25-22(23-8-7-19-4-3-13-30-19)24-9-10-26-11-14-29-15-12-26;/h3-6,13,16H,7-12,14-15,17H2,1-2H3,(H2,23,24,25);1H.

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

2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide has a molecular weight of 544.43 g/mol, XLogP of 2.52, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2,4-dimethoxyphenyl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(2-morpholin-4-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111777297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).