N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C21H34FN3O2 — CID 111745701

IUPACN-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H34FN3O2/c1-5-23-20(25-11-10-17(14-25)15-27-13-12-26-4)24-16-21(2,3)18-6-8-19(22)9-7-18/h6-9,17H,5,10-16H2,1-4H3,(H,23,24)
InChIKeyMICLCLHOYMEKBK-UHFFFAOYSA-N
MW379.52 g/mol
LogP3.05
Rot. Bonds9

About N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111745701) has the molecular formula C21H34FN3O2 and a molecular weight of 379.52 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111745701
Molecular FormulaC21H34FN3O2
Molecular Weight379.52 g/mol
Exact Mass379.26
IUPAC NameN-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)(C)c1ccc(F)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C21H34FN3O2/c1-5-23-20(25-11-10-17(14-25)15-27-13-12-26-4)24-16-21(2,3)18-6-8-19(22)9-7-18/h6-9,17H,5,10-16H2,1-4H3,(H,23,24)
InChIKeyMICLCLHOYMEKBK-UHFFFAOYSA-N
XLogP3.05
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.52
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N'-[2-(4-chlorophenyl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748134
N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748544
N'-[(4-tert-butylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746116
N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747097
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748448
N'-[2-(3,5-difluorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746671
N'-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745729
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N-ethyl-4-[[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]methyl]benzamide;hydroiodide
CID 111747539
N-[(4-fluorophenyl)methyl]-3-(2-methoxyethoxymethyl)-N'-methylpyrrolidine-1-carboximidamide
CID 111746011

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111745701) is N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)(C)c1ccc(F)cc1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is MICLCLHOYMEKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34FN3O2/c1-5-23-20(25-11-10-17(14-25)15-27-13-12-26-4)24-16-21(2,3)18-6-8-19(22)9-7-18/h6-9,17H,5,10-16H2,1-4H3,(H,23,24).
What are the key properties of N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 379.52 g/mol, XLogP of 3.05, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111745701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).