2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

C20H32IN5O2 — CID 111660554

About 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (PubChem CID 111660554) has the molecular formula C20H32IN5O2 and a molecular weight of 501.41 g/mol. Its IUPAC name is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

Molecular Properties

• Compound Name: 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
• PubChem CID: 111660554
• Molecular Formula: C20H32IN5O2
• Molecular Weight: 501.41 g/mol
• Exact Mass: 501.16
• IUPAC Name: 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
• SMILES: CCN/C(=N\Cc1cccnc1N(C)C)NCC(C)(O)c1cc(C)oc1C.I
• InChI: InChI=1S/C20H31N5O2.HI/c1-7-21-19(23-12-16-9-8-10-22-18(16)25(5)6)24-13-20(4,26)17-11-14(2)27-15(17)3;/h8-11,26H,7,12-13H2,1-6H3,(H2,21,23,24);1H
• InChIKey: QQFDCXYNOCNRMH-UHFFFAOYSA-N
• XLogP: 2.94
• TPSA: 85.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.41
LogP ≤ 5	2.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

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-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

The IUPAC name of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide (CID 111660554) is 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide.

What is the SMILES notation for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

The canonical SMILES for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N(C)C)NCC(C)(O)c1cc(C)oc1C.I.

What is the InChIKey of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

The InChIKey is QQFDCXYNOCNRMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N5O2.HI/c1-7-21-19(23-12-16-9-8-10-22-18(16)25(5)6)24-13-20(4,26)17-11-14(2)27-15(17)3;/h8-11,26H,7,12-13H2,1-6H3,(H2,21,23,24);1H.

What are the key properties of 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide?

2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide has a molecular weight of 501.41 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(dimethylamino)-3-pyridinyl]methyl]-1-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111660554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).