2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine

C20H31N3O4 — CID 111660835

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine (PubChem CID 111660835) has the molecular formula C20H31N3O4 and a molecular weight of 377.49 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine.

Molecular Properties

• Compound Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
• PubChem CID: 111660835
• Molecular Formula: C20H31N3O4
• Molecular Weight: 377.49 g/mol
• Exact Mass: 377.23
• IUPAC Name: 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
• SMILES: CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCc1ccco1
• InChI: InChI=1S/C20H31N3O4/c1-5-21-19(22-9-7-10-25-13-17-8-6-11-26-17)23-14-20(4,24)18-12-15(2)27-16(18)3/h6,8,11-12,24H,5,7,9-10,13-14H2,1-4H3,(H2,21,22,23)
• InChIKey: XGIHXFPSGJJVMM-UHFFFAOYSA-N
• XLogP: 2.86
• TPSA: 92.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	377.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?

The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine (CID 111660835) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine.

What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?

The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCc1ccco1.

What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?

The InChIKey is XGIHXFPSGJJVMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N3O4/c1-5-21-19(22-9-7-10-25-13-17-8-6-11-26-17)23-14-20(4,24)18-12-15(2)27-16(18)3/h6,8,11-12,24H,5,7,9-10,13-14H2,1-4H3,(H2,21,22,23).

What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine?

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine has a molecular weight of 377.49 g/mol, XLogP of 2.86, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine is sourced from PubChem (CID 111660835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).