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

C16H25F3N4O — CID 111580683

IUPAC2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1cc(C)oc1C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H25F3N4O/c1-4-20-15(21-8-13-7-11(2)24-12(13)3)22-14-5-6-23(9-14)10-16(17,18)19/h7,14H,4-6,8-10H2,1-3H3,(H2,20,21,22)
InChIKeyMDQGGWKMHRPRNW-UHFFFAOYSA-N
MW346.40 g/mol
LogP2.59
Rot. Bonds5

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

2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111580683) has the molecular formula C16H25F3N4O and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111580683
Molecular FormulaC16H25F3N4O
Molecular Weight346.40 g/mol
Exact Mass346.20
IUPAC Name2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\Cc1cc(C)oc1C)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C16H25F3N4O/c1-4-20-15(21-8-13-7-11(2)24-12(13)3)22-14-5-6-23(9-14)10-16(17,18)19/h7,14H,4-6,8-10H2,1-3H3,(H2,20,21,22)
InChIKeyMDQGGWKMHRPRNW-UHFFFAOYSA-N
XLogP2.59
TPSA52.80 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273
2-[[2-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111914091
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111844338
2-[(4-bromophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111875697
1-ethyl-2-[(4-methoxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111181878
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111993878
1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111361585
1-ethyl-2-[2-(3-methylphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111916239
1-ethyl-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111851043
2-[(2-ethoxy-3-pyridinyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915036
N-ethyl-4-[[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]methyl]benzamide
CID 111914352

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111580683) is 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\Cc1cc(C)oc1C)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is MDQGGWKMHRPRNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25F3N4O/c1-4-20-15(21-8-13-7-11(2)24-12(13)3)22-14-5-6-23(9-14)10-16(17,18)19/h7,14H,4-6,8-10H2,1-3H3,(H2,20,21,22).
What are the key properties of 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 346.40 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dimethylfuran-3-yl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111580683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).