N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide

C21H33F3N4O2 — CID 111996711

IUPACN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C21H33F3N4O2/c1-4-25-20(26-12-19(29)17-6-8-18(30-3)9-7-17)28-11-10-16(14-28)13-27(5-2)15-21(22,23)24/h6-9,16,19,29H,4-5,10-15H2,1-3H3,(H,25,26)
InChIKeyPOWDJCURKNEILA-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.90
Rot. Bonds9

About N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide

N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide (PubChem CID 111996711) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
PubChem CID111996711
Molecular FormulaC21H33F3N4O2
Molecular Weight430.52 g/mol
Exact Mass430.26
IUPAC NameN-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(CN(CC)CC(F)(F)F)C1
InChIInChI=1S/C21H33F3N4O2/c1-4-25-20(26-12-19(29)17-6-8-18(30-3)9-7-17)28-11-10-16(14-28)13-27(5-2)15-21(22,23)24/h6-9,16,19,29H,4-5,10-15H2,1-3H3,(H,25,26)
InChIKeyPOWDJCURKNEILA-UHFFFAOYSA-N
XLogP2.90
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111996050
N-ethyl-N'-(2-ethylbutyl)-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111998214
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-(phenylmethoxymethyl)pyrrolidine-1-carboximidamide
CID 111526637
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide
CID 111144800
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-3-methylpiperidine-1-carboximidamide;hydroiodide
CID 111144799
N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carboximidamide
CID 109443099
tert-butyl N-[1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]pyrrolidin-3-yl]carbamate
CID 111993341
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[(1-hydroxycyclopentyl)methyl]pyrrolidine-1-carboximidamide
CID 111996681
2-[3-[[[ethylamino-[3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]pyrrolidin-1-yl]methylidene]amino]methyl]phenoxy]acetamide
CID 111997655
ethyl 1-[N-ethyl-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]carbamimidoyl]piperidine-3-carboxylate
CID 110994437
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

Frequently Asked Questions

What is the IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide (CID 111996711) is N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)c1ccc(OC)cc1)N1CCC(CN(CC)CC(F)(F)F)C1.
What is the InChIKey of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide?
The InChIKey is POWDJCURKNEILA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2/c1-4-25-20(26-12-19(29)17-6-8-18(30-3)9-7-17)28-11-10-16(14-28)13-27(5-2)15-21(22,23)24/h6-9,16,19,29H,4-5,10-15H2,1-3H3,(H,25,26).
What are the key properties of N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide?
N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide has a molecular weight of 430.52 g/mol, XLogP of 2.90, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-3-[[ethyl(2,2,2-trifluoroethyl)amino]methyl]-N'-[2-hydroxy-2-(4-methoxyphenyl)ethyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111996711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).