1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

C18H29F3N4O2 — CID 111398559

IUPAC1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCc1ccco1
InChIInChI=1S/C18H29F3N4O2/c1-2-22-17(23-7-4-9-26-13-16-5-3-10-27-16)24-11-15-6-8-25(12-15)14-18(19,20)21/h3,5,10,15H,2,4,6-9,11-14H2,1H3,(H2,22,23,24)
InChIKeyFOJMMZJVMIHMHV-UHFFFAOYSA-N
MW390.45 g/mol
LogP2.63
Rot. Bonds10

About 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine

1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111398559) has the molecular formula C18H29F3N4O2 and a molecular weight of 390.45 g/mol. Its IUPAC name is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111398559
Molecular FormulaC18H29F3N4O2
Molecular Weight390.45 g/mol
Exact Mass390.22
IUPAC Name1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCc1ccco1
InChIInChI=1S/C18H29F3N4O2/c1-2-22-17(23-7-4-9-26-13-16-5-3-10-27-16)24-11-15-6-8-25(12-15)14-18(19,20)21/h3,5,10,15H,2,4,6-9,11-14H2,1H3,(H2,22,23,24)
InChIKeyFOJMMZJVMIHMHV-UHFFFAOYSA-N
XLogP2.63
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.45
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111398558
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propylpiperidin-4-yl)methyl]guanidine
CID 111399639
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111969126
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[(1-propan-2-ylpiperidin-3-yl)methyl]guanidine;hydroiodide
CID 111399642
1-ethyl-3-[3-(1-phenylethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111402771
1-(2-ethoxyethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111896439
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938717
1-ethyl-3-(2-thiophen-2-ylethyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111348990
1-ethyl-2-[3-(furan-2-ylmethoxy)propyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388055
1-ethyl-3-(3-morpholin-4-ylpropyl)-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 110972517
1-ethyl-3-[2-(3-methylbutoxy)ethyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111970872
1-(cyclopropylmethyl)-3-ethyl-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111869826

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111398559) is 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCc1ccco1.
What is the InChIKey of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is FOJMMZJVMIHMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29F3N4O2/c1-2-22-17(23-7-4-9-26-13-16-5-3-10-27-16)24-11-15-6-8-25(12-15)14-18(19,20)21/h3,5,10,15H,2,4,6-9,11-14H2,1H3,(H2,22,23,24).
What are the key properties of 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 390.45 g/mol, XLogP of 2.63, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(furan-2-ylmethoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111398559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).