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

C20H36N4O3 — CID 111660671

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCCN1CCOC
InChIInChI=1S/C20H36N4O3/c1-6-21-19(22-13-17-8-7-9-24(17)10-11-26-5)23-14-20(4,25)18-12-15(2)27-16(18)3/h12,17,25H,6-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyXKIKNEQSVCOBNF-UHFFFAOYSA-N
MW380.53 g/mol
LogP1.77
Rot. Bonds9

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

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (PubChem CID 111660671) has the molecular formula C20H36N4O3 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
PubChem CID111660671
Molecular FormulaC20H36N4O3
Molecular Weight380.53 g/mol
Exact Mass380.28
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCCN1CCOC
InChIInChI=1S/C20H36N4O3/c1-6-21-19(22-13-17-8-7-9-24(17)10-11-26-5)23-14-20(4,25)18-12-15(2)27-16(18)3/h12,17,25H,6-11,13-14H2,1-5H3,(H2,21,22,23)
InChIKeyXKIKNEQSVCOBNF-UHFFFAOYSA-N
XLogP1.77
TPSA82.26 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 109431515
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111654390
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[2-(2-methoxyethoxy)ethyl]guanidine
CID 111661015
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
2-(2,2-diethyl-4-hydroxybutyl)-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine;hydroiodide
CID 111716763
2-[(4-chlorophenyl)methyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111132513
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-(3-ethoxypropyl)-3-ethylguanidine
CID 111661043
1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]-2-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111393904
1-ethyl-2-(2-methoxy-3,3-dimethylbutyl)-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111711409
1-ethyl-2-[(4-fluoro-3-methylphenyl)methyl]-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111854400
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111661871
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-methylpyrrolidin-2-yl)methyl]guanidine
CID 111664483

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine (CID 111660671) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCCN1CCOC.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
The InChIKey is XKIKNEQSVCOBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H36N4O3/c1-6-21-19(22-13-17-8-7-9-24(17)10-11-26-5)23-14-20(4,25)18-12-15(2)27-16(18)3/h12,17,25H,6-11,13-14H2,1-5H3,(H2,21,22,23).
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine has a molecular weight of 380.53 g/mol, XLogP of 1.77, 9 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-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine is sourced from PubChem (CID 111660671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).