N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C19H27F4N3O2 — CID 111748448

IUPACN-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)N1CCC(COCCOC)C1
InChIInChI=1S/C19H27F4N3O2/c1-3-24-18(26-7-6-14(12-26)13-28-9-8-27-2)25-11-15-4-5-16(20)10-17(15)19(21,22)23/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,24,25)
InChIKeyJNIBDRJIRZBBHA-UHFFFAOYSA-N
MW405.44 g/mol
LogP3.29
Rot. Bonds8

About N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748448) has the molecular formula C19H27F4N3O2 and a molecular weight of 405.44 g/mol. Its IUPAC name is N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111748448
Molecular FormulaC19H27F4N3O2
Molecular Weight405.44 g/mol
Exact Mass405.20
IUPAC NameN-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)N1CCC(COCCOC)C1
InChIInChI=1S/C19H27F4N3O2/c1-3-24-18(26-7-6-14(12-26)13-28-9-8-27-2)25-11-15-4-5-16(20)10-17(15)19(21,22)23/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,24,25)
InChIKeyJNIBDRJIRZBBHA-UHFFFAOYSA-N
XLogP3.29
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.44
LogP ≤ 53.29
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-dimethylphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111748587
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(2,3,4-trimethoxyphenyl)methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111746722
N'-[(2,3-dimethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746112
N'-[(5-cyano-2-fluorophenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111998158
N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745701
N'-[(2-ethoxyphenyl)methyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111747356
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[[4-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111747885
N'-[2-(3,5-difluorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746671
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-ethyl-3-(2-methoxyethoxymethyl)-N'-[[3-(methoxymethyl)phenyl]methyl]pyrrolidine-1-carboximidamide
CID 111745845
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111748448) is N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\Cc1ccc(F)cc1C(F)(F)F)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is JNIBDRJIRZBBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F4N3O2/c1-3-24-18(26-7-6-14(12-26)13-28-9-8-27-2)25-11-15-4-5-16(20)10-17(15)19(21,22)23/h4-5,10,14H,3,6-9,11-13H2,1-2H3,(H,24,25).
What are the key properties of N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 405.44 g/mol, XLogP of 3.29, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).