3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide

C20H33FN4O2 — CID 111992479

IUPAC3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(N(CC)CC)C1
InChIInChI=1S/C20H33FN4O2/c1-4-22-20(25-12-11-17(14-25)24(5-2)6-3)23-13-18(26)15-27-19-9-7-16(21)8-10-19/h7-10,17-18,26H,4-6,11-15H2,1-3H3,(H,22,23)
InChIKeyWYVMTLNBLXLRAK-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.95
Rot. Bonds9

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

3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide (PubChem CID 111992479) has the molecular formula C20H33FN4O2 and a molecular weight of 380.51 g/mol. Its IUPAC name is 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide
PubChem CID111992479
Molecular FormulaC20H33FN4O2
Molecular Weight380.51 g/mol
Exact Mass380.26
IUPAC Name3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide
SMILESCCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(N(CC)CC)C1
InChIInChI=1S/C20H33FN4O2/c1-4-22-20(25-12-11-17(14-25)24(5-2)6-3)23-13-18(26)15-27-19-9-7-16(21)8-10-19/h7-10,17-18,26H,4-6,11-15H2,1-3H3,(H,22,23)
InChIKeyWYVMTLNBLXLRAK-UHFFFAOYSA-N
XLogP1.95
TPSA60.33 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.95
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'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-phenylpyrrolidine-1-carboximidamide;hydroiodide
CID 111993110
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-phenoxypiperidine-1-carboximidamide;hydroiodide
CID 109425799
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-pyrimidin-2-ylpiperazine-1-carboximidamide;hydroiodide
CID 111207853
N-ethyl-N'-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboximidamide
CID 110955316
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-(furan-2-carbonyl)piperazine-1-carboximidamide
CID 111167529
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-2,2,3,3-tetramethylazetidine-1-carboximidamide;hydroiodide
CID 109452122
N'-[2-(2-chlorophenyl)-2-hydroxyethyl]-3-(diethylamino)-N-ethylpyrrolidine-1-carboximidamide
CID 111990371
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboximidamide;hydroiodide
CID 111378427
N-ethyl-N'-[2-(4-fluorophenoxy)propyl]-3-(methoxymethyl)pyrrolidine-1-carboximidamide
CID 111995265
1-[5-(diethylamino)pentan-2-yl]-3-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 110997969
1-ethyl-3-[(1-ethylpyrrolidin-2-yl)methyl]-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]guanidine
CID 111262831

Frequently Asked Questions

What is the IUPAC name of 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide?
The IUPAC name of 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide (CID 111992479) is 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide is CCN/C(=N\CC(O)COc1ccc(F)cc1)N1CCC(N(CC)CC)C1.
What is the InChIKey of 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide?
The InChIKey is WYVMTLNBLXLRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33FN4O2/c1-4-22-20(25-12-11-17(14-25)24(5-2)6-3)23-13-18(26)15-27-19-9-7-16(21)8-10-19/h7-10,17-18,26H,4-6,11-15H2,1-3H3,(H,22,23).
What are the key properties of 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide?
3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide has a molecular weight of 380.51 g/mol, XLogP of 1.95, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethylamino)-N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 111992479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).