2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H32IN5O3 — CID 111356665

About 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111356665) has the molecular formula C20H32IN5O3 and a molecular weight of 517.41 g/mol. Its IUPAC name is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• PubChem CID: 111356665
• Molecular Formula: C20H32IN5O3
• Molecular Weight: 517.41 g/mol
• Exact Mass: 517.15
• IUPAC Name: 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
• SMILES: Cc1nc(C/N=C(/NCCCN2CCOCC2)NCCc2ccco2)oc1C.I
• InChI: InChI=1S/C20H31N5O3.HI/c1-16-17(2)28-19(24-16)15-23-20(22-8-6-18-5-3-12-27-18)21-7-4-9-25-10-13-26-14-11-25;/h3,5,12H,4,6-11,13-15H2,1-2H3,(H2,21,22,23);1H
• InChIKey: ZEHQTJFPSAXHMO-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 88.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.41
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The IUPAC name of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111356665) is 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide.

What is the SMILES notation for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The canonical SMILES for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is Cc1nc(C/N=C(/NCCCN2CCOCC2)NCCc2ccco2)oc1C.I.

What is the InChIKey of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

The InChIKey is ZEHQTJFPSAXHMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O3.HI/c1-16-17(2)28-19(24-16)15-23-20(22-8-6-18-5-3-12-27-18)21-7-4-9-25-10-13-26-14-11-25;/h3,5,12H,4,6-11,13-15H2,1-2H3,(H2,21,22,23);1H.

What are the key properties of 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide?

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 517.41 g/mol, XLogP of 2.50, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-[2-(furan-2-yl)ethyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111356665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).