2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

C17H30IN3O3 — CID 111660896

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCCO1.I
InChIInChI=1S/C17H29N3O3.HI/c1-5-18-16(19-10-14-7-6-8-22-14)20-11-17(4,21)15-9-12(2)23-13(15)3;/h9,14,21H,5-8,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyOBSUZEIXDBPXFN-UHFFFAOYSA-N
MW451.35 g/mol
LogP2.46
Rot. Bonds6

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (PubChem CID 111660896) has the molecular formula C17H30IN3O3 and a molecular weight of 451.35 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
PubChem CID111660896
Molecular FormulaC17H30IN3O3
Molecular Weight451.35 g/mol
Exact Mass451.13
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCCO1.I
InChIInChI=1S/C17H29N3O3.HI/c1-5-18-16(19-10-14-7-6-8-22-14)20-11-17(4,21)15-9-12(2)23-13(15)3;/h9,14,21H,5-8,10-11H2,1-4H3,(H2,18,19,20);1H
InChIKeyOBSUZEIXDBPXFN-UHFFFAOYSA-N
XLogP2.46
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.35
LogP ≤ 52.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

1-butyl-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111661046
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
1-[2-cyclopropyl-2-(dimethylamino)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660452
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine
CID 111661875
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662086
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111661043
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111660633
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111661871
N-cyclopropyl-4-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]butanamide
CID 111662011
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111660680
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111660671
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111660367

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide (CID 111660896) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCCO1.I.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
The InChIKey is OBSUZEIXDBPXFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29N3O3.HI/c1-5-18-16(19-10-14-7-6-8-22-14)20-11-17(4,21)15-9-12(2)23-13(15)3;/h9,14,21H,5-8,10-11H2,1-4H3,(H2,18,19,20);1H.
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide has a molecular weight of 451.35 g/mol, XLogP of 2.46, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide is sourced from PubChem (CID 111660896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).