2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine

C18H34F3N5 — CID 111915905

IUPAC2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCN(C)C1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H34F3N5/c1-3-22-17(23-10-12-25(2)16-7-5-4-6-8-16)24-15-9-11-26(13-15)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeyKKWGIIVGQJIJLO-UHFFFAOYSA-N
MW377.50 g/mol
LogP2.44
Rot. Bonds7

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

2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (PubChem CID 111915905) has the molecular formula C18H34F3N5 and a molecular weight of 377.50 g/mol. Its IUPAC name is 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.

Molecular Properties

Compound Name2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
PubChem CID111915905
Molecular FormulaC18H34F3N5
Molecular Weight377.50 g/mol
Exact Mass377.28
IUPAC Name2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
SMILESCCN/C(=N\CCN(C)C1CCCCC1)NC1CCN(CC(F)(F)F)C1
InChIInChI=1S/C18H34F3N5/c1-3-22-17(23-10-12-25(2)16-7-5-4-6-8-16)24-15-9-11-26(13-15)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H2,22,23,24)
InChIKeyKKWGIIVGQJIJLO-UHFFFAOYSA-N
XLogP2.44
TPSA42.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.50
LogP ≤ 52.44
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-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]-2-(3,3,3-trifluoropropyl)guanidine
CID 111993889
1-ethyl-2-[2-[2-methoxyethyl(methyl)amino]ethyl]-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915380
1-ethyl-2-(2-methyl-2-piperidin-1-ylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111320910
N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]cyclohexanecarboxamide
CID 111914806
tert-butyl N-[2-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]ethyl]-N-methylcarbamate;hydroiodide
CID 111916219
N-cyclopentyl-3-[[ethylamino-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]methylidene]amino]propanamide;hydroiodide
CID 111915886
1-ethyl-2-(2-ethylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 111915409
1-ethyl-2-(4-pyrrolidin-1-ylbutyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915628
1-ethyl-2-(2-methylsulfonylethyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915096
2-[2-cyclopropyl-2-(dimethylamino)ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111915166
1-ethyl-2-prop-2-enyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine
CID 110980591
2-[2-[cyclopentyl(methyl)amino]ethyl]-1-ethyl-3-(4-hydroxycyclohexyl)guanidine;hydroiodide
CID 111979264

Frequently Asked Questions

What is the IUPAC name of 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The IUPAC name of 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine (CID 111915905) is 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine.
What is the SMILES notation for 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The canonical SMILES for 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is CCN/C(=N\CCN(C)C1CCCCC1)NC1CCN(CC(F)(F)F)C1.
What is the InChIKey of 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
The InChIKey is KKWGIIVGQJIJLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34F3N5/c1-3-22-17(23-10-12-25(2)16-7-5-4-6-8-16)24-15-9-11-26(13-15)14-18(19,20)21/h15-16H,3-14H2,1-2H3,(H2,22,23,24).
What are the key properties of 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine?
2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine has a molecular weight of 377.50 g/mol, XLogP of 2.44, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[cyclohexyl(methyl)amino]ethyl]-1-ethyl-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine is sourced from PubChem (CID 111915905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).