3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine

C17H27FN4O — CID 111311774

IUPAC3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine
SMILESCCN/C(=N/CC(c1ccc(F)cc1)N1CCOCC1)N(C)C
InChIInChI=1S/C17H27FN4O/c1-4-19-17(21(2)3)20-13-16(22-9-11-23-12-10-22)14-5-7-15(18)8-6-14/h5-8,16H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyDQLLGKZVLHEHTK-UHFFFAOYSA-N
MW322.43 g/mol
LogP1.73
Rot. Bonds5

About 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine

3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine (PubChem CID 111311774) has the molecular formula C17H27FN4O and a molecular weight of 322.43 g/mol. Its IUPAC name is 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine
PubChem CID111311774
Molecular FormulaC17H27FN4O
Molecular Weight322.43 g/mol
Exact Mass322.22
IUPAC Name3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine
SMILESCCN/C(=N/CC(c1ccc(F)cc1)N1CCOCC1)N(C)C
InChIInChI=1S/C17H27FN4O/c1-4-19-17(21(2)3)20-13-16(22-9-11-23-12-10-22)14-5-7-15(18)8-6-14/h5-8,16H,4,9-13H2,1-3H3,(H,19,20)
InChIKeyDQLLGKZVLHEHTK-UHFFFAOYSA-N
XLogP1.73
TPSA40.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 51.73
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

1-ethyl-3-[2-[ethyl(methyl)amino]ethyl]-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111312662
1-tert-butyl-3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 110966215
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111312025
3-ethyl-1,1-dimethyl-2-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111283658
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(3-methylbutyl)guanidine
CID 110978529
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine
CID 111312586
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(1-methoxypropan-2-yl)guanidine
CID 111236201
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-[2-methoxyethyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111312021
1-butyl-3-ethyl-1-methyl-2-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111158470
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 111312585
1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-(5-methoxypentyl)guanidine
CID 111312546
N-ethyl-N'-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-morpholin-4-ylpyrrolidine-1-carboximidamide
CID 111728707

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine?
The IUPAC name of 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine (CID 111311774) is 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine.
What is the SMILES notation for 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine?
The canonical SMILES for 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine is CCN/C(=N/CC(c1ccc(F)cc1)N1CCOCC1)N(C)C.
What is the InChIKey of 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine?
The InChIKey is DQLLGKZVLHEHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O/c1-4-19-17(21(2)3)20-13-16(22-9-11-23-12-10-22)14-5-7-15(18)8-6-14/h5-8,16H,4,9-13H2,1-3H3,(H,19,20).
What are the key properties of 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine?
3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine has a molecular weight of 322.43 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-1,1-dimethylguanidine is sourced from PubChem (CID 111311774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).