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

C18H33F3N4 — CID 111743657

IUPACN'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCC(CC)C1CCN(/C(=N/C)NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C18H33F3N4/c1-4-15(5-2)16-7-9-25(12-16)17(22-3)23-10-14-6-8-24(11-14)13-18(19,20)21/h14-16H,4-13H2,1-3H3,(H,22,23)
InChIKeyNCOBHFURCNXWHF-UHFFFAOYSA-N
MW362.48 g/mol
LogP3.20
Rot. Bonds6

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

N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide (PubChem CID 111743657) has the molecular formula C18H33F3N4 and a molecular weight of 362.48 g/mol. Its IUPAC name is N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
PubChem CID111743657
Molecular FormulaC18H33F3N4
Molecular Weight362.48 g/mol
Exact Mass362.27
IUPAC NameN'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
SMILESCCC(CC)C1CCN(/C(=N/C)NCC2CCN(CC(F)(F)F)C2)C1
InChIInChI=1S/C18H33F3N4/c1-4-15(5-2)16-7-9-25(12-16)17(22-3)23-10-14-6-8-24(11-14)13-18(19,20)21/h14-16H,4-13H2,1-3H3,(H,22,23)
InChIKeyNCOBHFURCNXWHF-UHFFFAOYSA-N
XLogP3.20
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.48
LogP ≤ 53.20
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-(cyclopropylmethyl)-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide;hydroiodide
CID 111744010
N'-methyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 119114421
1-(cyclopropylmethyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111870501
N'-methyl-3-(1-methylpyrazol-4-yl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide
CID 111743359
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111125434
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]ethanamine
CID 60855134
2-methyl-1-propan-2-yl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111125433
N'-methyl-3-(phenylmethoxymethyl)-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111527110
1-(2-ethylhexyl)-2-methyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 111127846
N-cyclopropyl-N'-methyl-3-pentan-3-ylpyrrolidine-1-carboximidamide
CID 111743695
N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 60855135
1-cyclopropyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]methanamine
CID 60856164

Frequently Asked Questions

What is the IUPAC name of N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide (CID 111743657) is N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide is CCC(CC)C1CCN(/C(=N/C)NCC2CCN(CC(F)(F)F)C2)C1.
What is the InChIKey of N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
The InChIKey is NCOBHFURCNXWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4/c1-4-15(5-2)16-7-9-25(12-16)17(22-3)23-10-14-6-8-24(11-14)13-18(19,20)21/h14-16H,4-13H2,1-3H3,(H,22,23).
What are the key properties of N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide?
N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide has a molecular weight of 362.48 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-methyl-3-pentan-3-yl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111743657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).