2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

C20H30N4O2 — CID 109404265

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCc1ccncc1C
InChIInChI=1S/C20H30N4O2/c1-6-22-19(23-10-8-17-7-9-21-12-14(17)2)24-13-20(5,25)18-11-15(3)26-16(18)4/h7,9,11-12,25H,6,8,10,13H2,1-5H3,(H2,22,23,24)
InChIKeyIDTRVDYVXWPOIA-UHFFFAOYSA-N
MW358.49 g/mol
LogP2.61
Rot. Bonds7

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (PubChem CID 109404265) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
PubChem CID109404265
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCc1ccncc1C
InChIInChI=1S/C20H30N4O2/c1-6-22-19(23-10-8-17-7-9-21-12-14(17)2)24-13-20(5,25)18-11-15(3)26-16(18)4/h7,9,11-12,25H,6,8,10,13H2,1-5H3,(H2,22,23,24)
InChIKeyIDTRVDYVXWPOIA-UHFFFAOYSA-N
XLogP2.61
TPSA82.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 52.61
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'}

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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-[2-(furan-2-yl)ethyl]guanidine;hydroiodide
CID 111661024
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-propan-2-yl-1,3-thiazol-4-yl)ethyl]guanidine
CID 111662143
1-[2-(1H-benzimidazol-2-yl)ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111660508
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(2-methylsulfonylethyl)guanidine
CID 111660367
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine
CID 111660705
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-(3-ethoxypropyl)-3-ethylguanidine
CID 111661043
1-[2-[butan-2-yl(methyl)amino]ethyl]-2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-3-ethylguanidine;hydroiodide
CID 111662116
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111660844
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111661015
3-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]-N-propylpropanamide
CID 111660777

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine (CID 109404265) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCc1ccncc1C.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
The InChIKey is IDTRVDYVXWPOIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O2/c1-6-22-19(23-10-8-17-7-9-21-12-14(17)2)24-13-20(5,25)18-11-15(3)26-16(18)4/h7,9,11-12,25H,6,8,10,13H2,1-5H3,(H2,22,23,24).
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine has a molecular weight of 358.49 g/mol, XLogP of 2.61, 7 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-[2-(3-methyl-4-pyridinyl)ethyl]guanidine is sourced from PubChem (CID 109404265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).