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

C19H31F3N4O2 — CID 111661871

IUPAC2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H31F3N4O2/c1-5-23-17(24-9-15-6-7-26(10-15)12-19(20,21)22)25-11-18(4,27)16-8-13(2)28-14(16)3/h8,15,27H,5-7,9-12H2,1-4H3,(H2,23,24,25)
InChIKeyUASGKNQXHSQDMT-UHFFFAOYSA-N
MW404.48 g/mol
LogP2.54
Rot. Bonds7

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

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111661871) has the molecular formula C19H31F3N4O2 and a molecular weight of 404.48 g/mol. Its IUPAC name is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111661871
Molecular FormulaC19H31F3N4O2
Molecular Weight404.48 g/mol
Exact Mass404.24
IUPAC Name2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C19H31F3N4O2/c1-5-23-17(24-9-15-6-7-26(10-15)12-19(20,21)22)25-11-18(4,27)16-8-13(2)28-14(16)3/h8,15,27H,5-7,9-12H2,1-4H3,(H2,23,24,25)
InChIKeyUASGKNQXHSQDMT-UHFFFAOYSA-N
XLogP2.54
TPSA73.03 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.48
LogP ≤ 52.54
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

2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111660680
1-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111656907
2-[(2,4-dimethylphenyl)methyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111938716
1-ethyl-2-[(3-methylphenyl)methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111900952
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-(oxolan-2-ylmethyl)guanidine;hydroiodide
CID 111660896
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111320068
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111890007
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826
1-ethyl-2-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-[(1-propylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111663526
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
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2-methoxyethyl)pyrrolidin-2-yl]methyl]guanidine
CID 111660671

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111661871) is 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC(C)(O)c1cc(C)oc1C)NCC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is UASGKNQXHSQDMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31F3N4O2/c1-5-23-17(24-9-15-6-7-26(10-15)12-19(20,21)22)25-11-18(4,27)16-8-13(2)28-14(16)3/h8,15,27H,5-7,9-12H2,1-4H3,(H2,23,24,25).
What are the key properties of 2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
2-[2-(2,5-dimethylfuran-3-yl)-2-hydroxypropyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 404.48 g/mol, XLogP of 2.54, 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-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111661871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).