N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide

C20H29F3N4 — CID 111724369

IUPACN-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H29F3N4/c1-2-24-19(25-12-16-8-10-26(13-16)15-20(21,22)23)27-11-9-18(14-27)17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3,(H,24,25)
InChIKeyAJUFWGDATZCVAC-UHFFFAOYSA-N
MW382.47 g/mol
LogP3.33
Rot. Bonds5

About N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide

N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111724369) has the molecular formula C20H29F3N4 and a molecular weight of 382.47 g/mol. Its IUPAC name is N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111724369
Molecular FormulaC20H29F3N4
Molecular Weight382.47 g/mol
Exact Mass382.23
IUPAC NameN-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCC(c2ccccc2)C1
InChIInChI=1S/C20H29F3N4/c1-2-24-19(25-12-16-8-10-26(13-16)15-20(21,22)23)27-11-9-18(14-27)17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3,(H,24,25)
InChIKeyAJUFWGDATZCVAC-UHFFFAOYSA-N
XLogP3.33
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

N-ethyl-N'-[(1-ethylpiperidin-3-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111723802
N-ethyl-N'-methyl-3-phenylpyrrolidine-1-carboximidamide
CID 111722745
N-ethyl-4-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263192
N-ethyl-N'-[(1-methylsulfonylpiperidin-4-yl)methyl]-3-phenylpyrrolidine-1-carboximidamide
CID 111723105
N-ethyl-4-(2-fluorophenyl)-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperazine-1-carboximidamide;hydroiodide
CID 111149259
N-ethyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]-1,3,3a,4,5,6,7,7a-octahydro-4,7-epoxyisoindole-2-carboximidamide
CID 119144874
N-ethyl-N'-(2-hydroxyethyl)-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111990952
3-benzyl-N-ethyl-N'-[(1-propylpyrrolidin-3-yl)methyl]pyrrolidine-1-carboximidamide
CID 111725115
N'-methyl-3-phenyl-N-[(1-propylpiperidin-4-yl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111723824
N-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide;hydroiodide
CID 111065449
N'-methyl-3-phenyl-N-(3,3,3-trifluoropropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111992856
N-ethyl-3-methyl-N'-[[1-(2-phenylethyl)pyrrolidin-3-yl]methyl]piperidine-1-carboximidamide
CID 111144540

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide (CID 111724369) is N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1CCN(CC(F)(F)F)C1)N1CCC(c2ccccc2)C1.
What is the InChIKey of N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is AJUFWGDATZCVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F3N4/c1-2-24-19(25-12-16-8-10-26(13-16)15-20(21,22)23)27-11-9-18(14-27)17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3,(H,24,25).
What are the key properties of N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 382.47 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-phenyl-N'-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111724369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).