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

C22H34F3N5 — CID 111325746

IUPAC1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C22H34F3N5/c1-2-26-21(27-14-18-10-13-29(16-18)17-22(23,24)25)28-15-20(30-11-6-7-12-30)19-8-4-3-5-9-19/h3-5,8-9,18,20H,2,6-7,10-17H2,1H3,(H2,26,27,28)
InChIKeyTUARVWTYVGPLQX-UHFFFAOYSA-N
MW425.54 g/mol
LogP3.26
Rot. Bonds8

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

1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (PubChem CID 111325746) has the molecular formula C22H34F3N5 and a molecular weight of 425.54 g/mol. Its IUPAC name is 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
PubChem CID111325746
Molecular FormulaC22H34F3N5
Molecular Weight425.54 g/mol
Exact Mass425.28
IUPAC Name1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
SMILESCCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C22H34F3N5/c1-2-26-21(27-14-18-10-13-29(16-18)17-22(23,24)25)28-15-20(30-11-6-7-12-30)19-8-4-3-5-9-19/h3-5,8-9,18,20H,2,6-7,10-17H2,1H3,(H2,26,27,28)
InChIKeyTUARVWTYVGPLQX-UHFFFAOYSA-N
XLogP3.26
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.54
LogP ≤ 53.26
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-phenyl-2-pyrrolidin-1-ylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111326410
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111008274
2-methyl-1-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111326136
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111325959
1,3-diethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine
CID 110924778
1-ethyl-3-[(1-ethylpyrrolidin-3-yl)methyl]-2-[2-(furan-2-yl)-2-piperidin-1-ylethyl]guanidine;hydroiodide
CID 111304212
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109493352
1-[(1,4-dimethylpiperazin-2-yl)methyl]-3-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)guanidine;hydroiodide
CID 111830558
N-[2-[[N-ethyl-N'-(2-phenyl-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111326122
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-phenylpyrrolidin-3-yl)methyl]guanidine
CID 111008287
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine
CID 111008271
1-ethyl-2-[2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]-3-[(1-methylpyrrolidin-3-yl)methyl]guanidine;hydroiodide
CID 111008270

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]methyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine (CID 111325746) is 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]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]methyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine is CCN/C(=N\CC(c1ccccc1)N1CCCC1)NCC1CCN(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]methyl]guanidine?
The InChIKey is TUARVWTYVGPLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N5/c1-2-26-21(27-14-18-10-13-29(16-18)17-22(23,24)25)28-15-20(30-11-6-7-12-30)19-8-4-3-5-9-19/h3-5,8-9,18,20H,2,6-7,10-17H2,1H3,(H2,26,27,28).
What are the key properties of 1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine?
1-ethyl-2-(2-phenyl-2-pyrrolidin-1-ylethyl)-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine has a molecular weight of 425.54 g/mol, XLogP of 3.26, 8 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]methyl]guanidine is sourced from PubChem (CID 111325746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).