N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide

C18H36F3IN4 — CID 111998214

IUPACN-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)N1CCC(CN(CC)CC(F)(F)F)C1.I
InChIInChI=1S/C18H35F3N4.HI/c1-5-15(6-2)11-23-17(22-7-3)25-10-9-16(13-25)12-24(8-4)14-18(19,20)21;/h15-16H,5-14H2,1-4H3,(H,22,23);1H
InChIKeyWEOWHUZNKSIYLC-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.21
Rot. Bonds9

About N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide

N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide (PubChem CID 111998214) has the molecular formula C18H36F3IN4 and a molecular weight of 492.41 g/mol. Its IUPAC name is N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide.

Molecular Properties

Compound NameN-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
PubChem CID111998214
Molecular FormulaC18H36F3IN4
Molecular Weight492.41 g/mol
Exact Mass492.19
IUPAC NameN-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
SMILESCCN/C(=N\CC(CC)CC)N1CCC(CN(CC)CC(F)(F)F)C1.I
InChIInChI=1S/C18H35F3N4.HI/c1-5-15(6-2)11-23-17(22-7-3)25-10-9-16(13-25)12-24(8-4)14-18(19,20)21;/h15-16H,5-14H2,1-4H3,(H,22,23);1H
InChIKeyWEOWHUZNKSIYLC-UHFFFAOYSA-N
XLogP4.21
TPSA30.87 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111996681
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042344
(3R)-N-ethyl-N'-(2-ethylbutyl)-3-hydroxypyrrolidine-1-carboximidamide
CID 111991101
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111997063
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[3-(1H-indol-3-yl)propyl]pyrrolidine-1-carboximidamide
CID 111985425
2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 111997655
3-(diethylaminomethyl)-N-ethyl-N'-[(4-hydroxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111985361
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(oxolan-3-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 110056547
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N-[2-(furan-2-yl)ethyl]-N'-(thiophen-2-ylmethyl)pyrrolidine-1-carboximidamide
CID 110056570
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-thiophen-2-ylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042372
4-amino-1-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]butan-1-one
CID 119896806

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The IUPAC name of N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide (CID 111998214) is N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide.
What is the SMILES notation for N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The canonical SMILES for N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide is CCN/C(=N\CC(CC)CC)N1CCC(CN(CC)CC(F)(F)F)C1.I.
What is the InChIKey of N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
The InChIKey is WEOWHUZNKSIYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35F3N4.HI/c1-5-15(6-2)11-23-17(22-7-3)25-10-9-16(13-25)12-24(8-4)14-18(19,20)21;/h15-16H,5-14H2,1-4H3,(H,22,23);1H.
What are the key properties of N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide?
N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide has a molecular weight of 492.41 g/mol, XLogP of 4.21, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide is sourced from PubChem (CID 111998214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).