1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C21H33F3N4O2 — CID 111316280

IUPAC1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33F3N4O2/c1-4-25-20(27-17-9-11-28(12-10-17)15(2)3)26-13-18(29)14-30-19-7-5-16(6-8-19)21(22,23)24/h5-8,15,17-18,29H,4,9-14H2,1-3H3,(H2,25,26,27)
InChIKeyLIVFCZAIUPOKHD-UHFFFAOYSA-N
MW430.52 g/mol
LogP2.87
Rot. Bonds8

About 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111316280) has the molecular formula C21H33F3N4O2 and a molecular weight of 430.52 g/mol. Its IUPAC name is 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111316280
Molecular FormulaC21H33F3N4O2
Molecular Weight430.52 g/mol
Exact Mass430.26
IUPAC Name1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESCCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H33F3N4O2/c1-4-25-20(27-17-9-11-28(12-10-17)15(2)3)26-13-18(29)14-30-19-7-5-16(6-8-19)21(22,23)24/h5-8,15,17-18,29H,4,9-14H2,1-3H3,(H2,25,26,27)
InChIKeyLIVFCZAIUPOKHD-UHFFFAOYSA-N
XLogP2.87
TPSA69.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017226
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine
CID 110987944
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[1-(2-methylpropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111992314
1-ethyl-2-[3-(4-fluorophenoxy)-2-hydroxypropyl]-3-[4-(trifluoromethyl)cyclohexyl]guanidine;hydroiodide
CID 111992358
N-[2-[[ethylamino-[(1-propan-2-ylpiperidin-4-yl)amino]methylidene]amino]ethyl]-4-(trifluoromethyl)benzamide
CID 111316838
1-cyclopropyl-3-ethyl-2-[2-hydroxy-3-(4-iodophenoxy)propyl]guanidine;hydroiodide
CID 110988978
1-ethyl-2-[2-(4-fluorophenoxy)propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111497651
ethyl 4-[[N-ethyl-N'-[3-(4-fluorophenoxy)-2-hydroxypropyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111329966
N-ethyl-N'-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboximidamide
CID 110955316
1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine
CID 111180751
1-ethyl-2-[2-(4-methylphenoxy)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111317353
1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180750

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111316280) is 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is CCN/C(=N\CC(O)COc1ccc(C(F)(F)F)cc1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is LIVFCZAIUPOKHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O2/c1-4-25-20(27-17-9-11-28(12-10-17)15(2)3)26-13-18(29)14-30-19-7-5-16(6-8-19)21(22,23)24/h5-8,15,17-18,29H,4,9-14H2,1-3H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 430.52 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111316280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).