1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

C17H25F3N4O — CID 109472953

IUPAC1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-2-21-16(22-8-7-17(18,19)20)23-13-14-5-3-4-6-15(14)24-9-11-25-12-10-24/h3-6H,2,7-13H2,1H3,(H2,21,22,23)
InChIKeyNTXPYBOLDVVANQ-UHFFFAOYSA-N
MW358.41 g/mol
LogP2.53
Rot. Bonds6

About 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine

1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (PubChem CID 109472953) has the molecular formula C17H25F3N4O and a molecular weight of 358.41 g/mol. Its IUPAC name is 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
PubChem CID109472953
Molecular FormulaC17H25F3N4O
Molecular Weight358.41 g/mol
Exact Mass358.20
IUPAC Name1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
SMILESCCN/C(=N\Cc1ccccc1N1CCOCC1)NCCC(F)(F)F
InChIInChI=1S/C17H25F3N4O/c1-2-21-16(22-8-7-17(18,19)20)23-13-14-5-3-4-6-15(14)24-9-11-25-12-10-24/h3-6H,2,7-13H2,1H3,(H2,21,22,23)
InChIKeyNTXPYBOLDVVANQ-UHFFFAOYSA-N
XLogP2.53
TPSA48.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 52.53
H-Bond Donors ≤ 52
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-butyl-3-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111151495
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
1-ethyl-3-(3-methylbutyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 110977888
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111229441
1-ethyl-3-[(2-fluorophenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111265325
1-ethyl-3-[(2-ethylphenyl)methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111635340
1-ethyl-3-[2-(furan-2-yl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111354499
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111889881
1-ethyl-2-[(2-pyrazol-1-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109471983
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-[[4-(trifluoromethyl)-1,3-thiazol-2-yl]methyl]guanidine
CID 111615571
1-ethyl-3-(3-indol-1-ylpropyl)-2-[(2-morpholin-4-ylphenyl)methyl]guanidine;hydroiodide
CID 111341380

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The IUPAC name of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine (CID 109472953) is 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine.
What is the SMILES notation for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The canonical SMILES for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is CCN/C(=N\Cc1ccccc1N1CCOCC1)NCCC(F)(F)F.
What is the InChIKey of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
The InChIKey is NTXPYBOLDVVANQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25F3N4O/c1-2-21-16(22-8-7-17(18,19)20)23-13-14-5-3-4-6-15(14)24-9-11-25-12-10-24/h3-6H,2,7-13H2,1H3,(H2,21,22,23).
What are the key properties of 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine?
1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine has a molecular weight of 358.41 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-morpholin-4-ylphenyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine is sourced from PubChem (CID 109472953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).