2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine

C18H29N5O2 — CID 111660705

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCn1ccnc1
InChIInChI=1S/C18H29N5O2/c1-5-20-17(21-7-6-9-23-10-8-19-13-23)22-12-18(4,24)16-11-14(2)25-15(16)3/h8,10-11,13,24H,5-7,9,12H2,1-4H3,(H2,20,21,22)
InChIKeyJDRSSTYHSAKABA-UHFFFAOYSA-N
MW347.46 g/mol
LogP1.95
Rot. Bonds8

About 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine (PubChem CID 111660705) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine
PubChem CID111660705
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCn1ccnc1
InChIInChI=1S/C18H29N5O2/c1-5-20-17(21-7-6-9-23-10-8-19-13-23)22-12-18(4,24)16-11-14(2)25-15(16)3/h8,10-11,13,24H,5-7,9,12H2,1-4H3,(H2,20,21,22)
InChIKeyJDRSSTYHSAKABA-UHFFFAOYSA-N
XLogP1.95
TPSA87.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-(3-imidazol-1-ylpropyl)guanidine
CID 109417756
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]guanidine
CID 111660627
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-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111660844
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-[ethylsulfonyl(methyl)amino]propyl]guanidine;hydroiodide
CID 111660316
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(3-methyl-4-pyridinyl)ethyl]guanidine
CID 109404265
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(4-phenoxybutyl)guanidine;hydroiodide
CID 111660832
ethyl 7-[[N'-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-N-ethylcarbamimidoyl]amino]heptanoate
CID 111660273
1-ethyl-3-(3-imidazol-1-ylpropyl)-2-propylguanidine
CID 111228481
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-(3-imidazol-1-ylpropyl)guanidine?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine (CID 111660705) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCCCn1ccnc1.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine?
The InChIKey is JDRSSTYHSAKABA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-5-20-17(21-7-6-9-23-10-8-19-13-23)22-12-18(4,24)16-11-14(2)25-15(16)3/h8,10-11,13,24H,5-7,9,12H2,1-4H3,(H2,20,21,22).
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(3-imidazol-1-ylpropyl)guanidine has a molecular weight of 347.46 g/mol, XLogP of 1.95, 8 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-imidazol-1-ylpropyl)guanidine is sourced from PubChem (CID 111660705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).