2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine

C17H31N3O3 — CID 111661043

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCC
InChIInChI=1S/C17H31N3O3/c1-6-18-16(19-9-8-10-22-7-2)20-12-17(5,21)15-11-13(3)23-14(15)4/h11,21H,6-10,12H2,1-5H3,(H2,18,19,20)
InChIKeyVZNQJBLMLIPLFJ-UHFFFAOYSA-N
MW325.45 g/mol
LogP2.09
Rot. Bonds9

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine (PubChem CID 111661043) has the molecular formula C17H31N3O3 and a molecular weight of 325.45 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine
PubChem CID111661043
Molecular FormulaC17H31N3O3
Molecular Weight325.45 g/mol
Exact Mass325.24
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCC
InChIInChI=1S/C17H31N3O3/c1-6-18-16(19-9-8-10-22-7-2)20-12-17(5,21)15-11-13(3)23-14(15)4/h11,21H,6-10,12H2,1-5H3,(H2,18,19,20)
InChIKeyVZNQJBLMLIPLFJ-UHFFFAOYSA-N
XLogP2.09
TPSA79.02 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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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-[3-[(4-methoxyphenyl)methoxy]propyl]guanidine
CID 111660659
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]guanidine
CID 111660835
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111661015
ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111660273
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111660832
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111660367
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-[3-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111660316
3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111660777
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111661036
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine
CID 111660705

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine (CID 111661043) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCOCC.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
The InChIKey is VZNQJBLMLIPLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O3/c1-6-18-16(19-9-8-10-22-7-2)20-12-17(5,21)15-11-13(3)23-14(15)4/h11,21H,6-10,12H2,1-5H3,(H2,18,19,20).
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine has a molecular weight of 325.45 g/mol, XLogP of 2.09, 9 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-(3-ethoxypropyl)-3-ethylguanidine is sourced from PubChem (CID 111661043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).