1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine

C17H26F3N3O2 — CID 111180751

IUPAC1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H26F3N3O2/c1-4-21-16(22-9-12(2)3)23-10-14(24)11-25-15-7-5-13(6-8-15)17(18,19)20/h5-8,12,14,24H,4,9-11H2,1-3H3,(H2,21,22,23)
InChIKeyZDDGMFCVJJEQLR-UHFFFAOYSA-N
MW361.41 g/mol
LogP2.66
Rot. Bonds8

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

1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine (PubChem CID 111180751) has the molecular formula C17H26F3N3O2 and a molecular weight of 361.41 g/mol. Its IUPAC name is 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine.

Molecular Properties

Compound Name1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine
PubChem CID111180751
Molecular FormulaC17H26F3N3O2
Molecular Weight361.41 g/mol
Exact Mass361.20
IUPAC Name1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine
SMILESCCN/C(=N\CC(C)C)NCC(O)COc1ccc(C(F)(F)F)cc1
InChIInChI=1S/C17H26F3N3O2/c1-4-21-16(22-9-12(2)3)23-10-14(24)11-25-15-7-5-13(6-8-15)17(18,19)20/h5-8,12,14,24H,4,9-11H2,1-3H3,(H2,21,22,23)
InChIKeyZDDGMFCVJJEQLR-UHFFFAOYSA-N
XLogP2.66
TPSA65.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.41
LogP ≤ 52.66
H-Bond Donors ≤ 53
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-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111180750
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-[3-(2-methoxyethoxy)propyl]guanidine;hydroiodide
CID 111406334
N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]acetamide
CID 60583798
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111316280
2-benzyl-1-ethyl-3-[2-hydroxy-3-[3-(trifluoromethyl)phenoxy]propyl]guanidine;hydroiodide
CID 110952493
1-ethyl-3-[2-hydroxy-2-[4-(trifluoromethoxy)phenyl]ethyl]-2-(2-methylpropyl)guanidine;hydroiodide
CID 111179113
(2S)-2-amino-N-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-4-methylpentanamide
CID 119751777
N-ethyl-N'-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]pyrrolidine-1-carboximidamide
CID 110955316
1-(tert-butylamino)-3-[4-(trifluoromethyl)phenoxy]propan-2-ol
CID 115475984
N-[2-[[N-ethyl-N'-(2-methylpropyl)carbamimidoyl]amino]ethyl]-4-(trifluoromethyl)benzamide;hydroiodide
CID 111178013
1-ethyl-2-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017226
1-(tert-butylamino)-3-[4-[4-(trifluoromethyl)phenyl]phenoxy]propan-2-ol
CID 70134512

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine?
The IUPAC name of 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine (CID 111180751) is 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine.
What is the SMILES notation for 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine?
The canonical SMILES for 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine is CCN/C(=N\CC(C)C)NCC(O)COc1ccc(C(F)(F)F)cc1.
What is the InChIKey of 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine?
The InChIKey is ZDDGMFCVJJEQLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F3N3O2/c1-4-21-16(22-9-12(2)3)23-10-14(24)11-25-15-7-5-13(6-8-15)17(18,19)20/h5-8,12,14,24H,4,9-11H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine?
1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine has a molecular weight of 361.41 g/mol, XLogP of 2.66, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-hydroxy-3-[4-(trifluoromethyl)phenoxy]propyl]-2-(2-methylpropyl)guanidine is sourced from PubChem (CID 111180751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).