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

C18H28FN3O2 — CID 111995265

IUPACN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCC(COC)C1
InChIInChI=1S/C18H28FN3O2/c1-4-20-18(22-10-9-15(12-22)13-23-3)21-11-14(2)24-17-7-5-16(19)6-8-17/h5-8,14-15H,4,9-13H2,1-3H3,(H,20,21)
InChIKeyDRMDROZLUBNUIW-UHFFFAOYSA-N
MW337.44 g/mol
LogP2.53
Rot. Bonds7

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

N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide (PubChem CID 111995265) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide.

Molecular Properties

Compound NameN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
PubChem CID111995265
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC NameN-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCC(COC)C1
InChIInChI=1S/C18H28FN3O2/c1-4-20-18(22-10-9-15(12-22)13-23-3)21-11-14(2)24-17-7-5-16(19)6-8-17/h5-8,14-15H,4,9-13H2,1-3H3,(H,20,21)
InChIKeyDRMDROZLUBNUIW-UHFFFAOYSA-N
XLogP2.53
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 52.53
H-Bond Donors ≤ 51
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'-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111737817
N-ethyl-3-(methoxymethyl)-N'-(2-phenylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111735704
N-ethyl-N'-[3-(4-fluorophenoxy)propyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111748544
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-4-(oxan-2-ylmethoxy)piperidine-1-carboximidamide;hydroiodide
CID 109449452
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-[(1-methylpiperidin-4-yl)methyl]guanidine
CID 111677844
N-ethyl-3-(methoxymethyl)-N'-[2-[4-(trifluoromethoxy)phenyl]ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111735168
N-ethyl-3-(methoxymethyl)-N'-[(3-propan-2-yloxyphenyl)methyl]pyrrolidine-1-carboximidamide
CID 111737481
N-ethyl-N'-[2-(4-fluorophenyl)-2-methylpropyl]-3-(2-methoxyethoxymethyl)pyrrolidine-1-carboximidamide
CID 111745701
1-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-ethyl-2-[2-(4-fluorophenoxy)propyl]guanidine
CID 111677812
N-ethyl-3-(2-methoxyethoxymethyl)-N'-(2-methylpropyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111746658
N'-[(4-bromophenyl)methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111978372
N'-[[4-(ethoxymethyl)phenyl]methyl]-N-ethyl-3-(methoxymethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111736206

Frequently Asked Questions

What is the IUPAC name of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The IUPAC name of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide (CID 111995265) is N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide.
What is the SMILES notation for N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The canonical SMILES for N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide is CCN/C(=N\CC(C)Oc1ccc(F)cc1)N1CCC(COC)C1.
What is the InChIKey of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
The InChIKey is DRMDROZLUBNUIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-4-20-18(22-10-9-15(12-22)13-23-3)21-11-14(2)24-17-7-5-16(19)6-8-17/h5-8,14-15H,4,9-13H2,1-3H3,(H,20,21).
What are the key properties of N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide?
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide has a molecular weight of 337.44 g/mol, XLogP of 2.53, 7 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-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111995265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).