N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide

C20H32FN3O3 — CID 111748544

IUPACN-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOc1ccc(F)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H32FN3O3/c1-3-22-20(24-11-9-17(15-24)16-26-14-13-25-2)23-10-4-12-27-19-7-5-18(21)6-8-19/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,23)
InChIKeyKWFIYFGEYJWGMI-UHFFFAOYSA-N
MW381.49 g/mol
LogP2.55
Rot. Bonds11

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

N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111748544) has the molecular formula C20H32FN3O3 and a molecular weight of 381.49 g/mol. Its IUPAC name is N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111748544
Molecular FormulaC20H32FN3O3
Molecular Weight381.49 g/mol
Exact Mass381.24
IUPAC NameN-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CCCOc1ccc(F)cc1)N1CCC(COCCOC)C1
InChIInChI=1S/C20H32FN3O3/c1-3-22-20(24-11-9-17(15-24)16-26-14-13-25-2)23-10-4-12-27-19-7-5-18(21)6-8-19/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,23)
InChIKeyKWFIYFGEYJWGMI-UHFFFAOYSA-N
XLogP2.55
TPSA55.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.49
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide
CID 111747795
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(2-methoxyethoxy)propyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111747794
N'-[2-(4-tert-butylphenoxy)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111747097
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-[(4-methoxyphenyl)methoxy]propyl]pyrrolidine-1-carboximidamide
CID 111745713
N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745701
N'-[2-(3,5-difluorophenyl)ethyl]-N-ethyl-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111746671
N-ethyl-3-(methoxymethyl)-N'-(3-phenoxypropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735262
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[2-(3-methylphenoxy)ethyl]pyrrolidine-1-carboximidamide
CID 111745721
N-cyclopropyl-2-[4-[2-[[ethylamino-[3-(2-methoxyethoxymethyl)pyrrolidin-1-yl]methylidene]amino]ethyl]phenoxy]acetamide
CID 111748450
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[3-(4-methylpiperidin-1-yl)propyl]pyrrolidine-1-carboximidamide
CID 111748472
N-ethyl-3-(2-methoxyethoxymethyl)-N'-[(4-methoxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111745777
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-phenylethyl)pyrrolidine-1-carboximidamide
CID 111746227

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide (CID 111748544) is N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CCCOc1ccc(F)cc1)N1CCC(COCCOC)C1.
What is the InChIKey of N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is KWFIYFGEYJWGMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32FN3O3/c1-3-22-20(24-11-9-17(15-24)16-26-14-13-25-2)23-10-4-12-27-19-7-5-18(21)6-8-19/h5-8,17H,3-4,9-16H2,1-2H3,(H,22,23).
What are the key properties of N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 381.49 g/mol, XLogP of 2.55, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111748544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).