1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C21H32F3N5 — CID 111326410

IUPAC1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C21H32F3N5/c1-2-25-20(27-18-10-13-28(15-18)16-21(22,23)24)26-14-19(29-11-6-7-12-29)17-8-4-3-5-9-17/h3-5,8-9,18-19H,2,6-7,10-16H2,1H3,(H2,25,26,27)
InChIKeyODIDXTADRZHQTH-UHFFFAOYSA-N
MW411.52 g/mol
LogP3.02
Rot. Bonds7

About 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111326410) has the molecular formula C21H32F3N5 and a molecular weight of 411.52 g/mol. Its IUPAC name is 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111326410
Molecular FormulaC21H32F3N5
Molecular Weight411.52 g/mol
Exact Mass411.26
IUPAC Name1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C21H32F3N5/c1-2-25-20(27-18-10-13-28(15-18)16-21(22,23)24)26-14-19(29-11-6-7-12-29)17-8-4-3-5-9-17/h3-5,8-9,18-19H,2,6-7,10-16H2,1H3,(H2,25,26,27)
InChIKeyODIDXTADRZHQTH-UHFFFAOYSA-N
XLogP3.02
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 53.02
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

1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111007407
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111325746
1-ethyl-2-[2-(4-methylphenyl)-2-morpholin-4-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915717
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111316979
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-(2-hydroxy-2-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 109417005
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111174273
1-ethyl-2-(2-phenoxyethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111005110
2-methyl-1-[2-(4-methylphenyl)-2-pyrrolidin-1-ylethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915558
1-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111992525
1-ethyl-2-[2-(2-methoxyphenoxy)propyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111682998

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111326410) is 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is ODIDXTADRZHQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32F3N5/c1-2-25-20(27-18-10-13-28(15-18)16-21(22,23)24)26-14-19(29-11-6-7-12-29)17-8-4-3-5-9-17/h3-5,8-9,18-19H,2,6-7,10-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 411.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111326410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).