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

C18H33F3N4O — CID 111996681

IUPACN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(O)CCCC1)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C18H33F3N4O/c1-3-22-16(23-13-17(26)8-5-6-9-17)25-10-7-15(12-25)11-24(4-2)14-18(19,20)21/h15,26H,3-14H2,1-2H3,(H,22,23)
InChIKeyNMAMDRCGHUUKEQ-UHFFFAOYSA-N
MW378.48 g/mol
LogP2.46
Rot. Bonds7

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

N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide (PubChem CID 111996681) has the molecular formula C18H33F3N4O and a molecular weight of 378.48 g/mol. Its IUPAC name is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
PubChem CID111996681
Molecular FormulaC18H33F3N4O
Molecular Weight378.48 g/mol
Exact Mass378.26
IUPAC NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC1(O)CCCC1)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C18H33F3N4O/c1-3-22-16(23-13-17(26)8-5-6-9-17)25-10-7-15(12-25)11-24(4-2)14-18(19,20)21/h15,26H,3-14H2,1-2H3,(H,22,23)
InChIKeyNMAMDRCGHUUKEQ-UHFFFAOYSA-N
XLogP2.46
TPSA51.10 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 52.46
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

N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111998214
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
CID 111996711
N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]-4-methylpiperidine-1-carboximidamide
CID 111210249
3-benzyl-N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111991240
N-ethyl-N'-[(1-hydroxycyclohexyl)methyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144259
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
2-[[[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]-(2-methylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110042344
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
N-ethyl-N'-[(1-hydroxycyclobutyl)methyl]pyrrolidine-1-carboximidamide
CID 111546529
3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-methyl-N-spiro[2-oxabicyclo[3.2.0]heptane-7,1'-cyclobutane]-6-ylpyrrolidine-1-carboximidamide
CID 109395736
N,2-diethyl-N'-[(1-hydroxycyclohexyl)methyl]thiomorpholine-4-carboximidamide;hydroiodide
CID 109486773

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide (CID 111996681) is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC1(O)CCCC1)N1CCC(CN(CC)CC(F)(F)F)C1.
What is the InChIKey of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide?
The InChIKey is NMAMDRCGHUUKEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33F3N4O/c1-3-22-16(23-13-17(26)8-5-6-9-17)25-10-7-15(12-25)11-24(4-2)14-18(19,20)21/h15,26H,3-14H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide has a molecular weight of 378.48 g/mol, XLogP of 2.46, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).