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

C17H33F3N4O — CID 111400547

IUPAC1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCC(C)C
InChIInChI=1S/C17H33F3N4O/c1-4-21-16(22-7-5-9-25-12-14(2)3)23-10-15-6-8-24(11-15)13-17(18,19)20/h14-15H,4-13H2,1-3H3,(H2,21,22,23)
InChIKeyJETGKRRYJSYDDR-UHFFFAOYSA-N
MW366.47 g/mol
LogP2.49
Rot. Bonds10

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

1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111400547) has the molecular formula C17H33F3N4O and a molecular weight of 366.47 g/mol. Its IUPAC name is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111400547
Molecular FormulaC17H33F3N4O
Molecular Weight366.47 g/mol
Exact Mass366.26
IUPAC Name1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCC(C)C
InChIInChI=1S/C17H33F3N4O/c1-4-21-16(22-7-5-9-25-12-14(2)3)23-10-15-6-8-24(11-15)13-17(18,19)20/h14-15H,4-13H2,1-3H3,(H2,21,22,23)
InChIKeyJETGKRRYJSYDDR-UHFFFAOYSA-N
XLogP2.49
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The IUPAC name of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111400547) is 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The canonical SMILES for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)NCCCOCC(C)C.
What is the InChIKey of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
The InChIKey is JETGKRRYJSYDDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33F3N4O/c1-4-21-16(22-7-5-9-25-12-14(2)3)23-10-15-6-8-24(11-15)13-17(18,19)20/h14-15H,4-13H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 366.47 g/mol, XLogP of 2.49, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(2-methylpropoxy)propyl]-2-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is sourced from PubChem (CID 111400547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).