1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

C21H33F3N4O — CID 111999693

IUPAC1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H33F3N4O/c1-2-25-20(27-15-19(29)14-18-6-4-3-5-7-18)26-11-8-17-9-12-28(13-10-17)16-21(22,23)24/h3-7,17,19,29H,2,8-16H2,1H3,(H2,25,26,27)
InChIKeyNNHPMEGKRFBHRS-UHFFFAOYSA-N
MW414.52 g/mol
LogP2.81
Rot. Bonds9

About 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine

1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (PubChem CID 111999693) has the molecular formula C21H33F3N4O and a molecular weight of 414.52 g/mol. Its IUPAC name is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
PubChem CID111999693
Molecular FormulaC21H33F3N4O
Molecular Weight414.52 g/mol
Exact Mass414.26
IUPAC Name1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
SMILESCCN/C(=N\CC(O)Cc1ccccc1)NCCC1CCN(CC(F)(F)F)CC1
InChIInChI=1S/C21H33F3N4O/c1-2-25-20(27-15-19(29)14-18-6-4-3-5-7-18)26-11-8-17-9-12-28(13-10-17)16-21(22,23)24/h3-7,17,19,29H,2,8-16H2,1H3,(H2,25,26,27)
InChIKeyNNHPMEGKRFBHRS-UHFFFAOYSA-N
XLogP2.81
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 52.81
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-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]guanidine;hydroiodide
CID 111994194
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997672
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968721
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997676
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111986014
1-[3-(azepan-1-yl)propyl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine
CID 111325004
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111994414
1-[1-(cyclohexylmethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111993968
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968960
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[1-(2-methoxyethyl)piperidin-4-yl]guanidine
CID 111993761
2-benzyl-1-(2-cyclopropylethyl)-3-ethylguanidine;hydroiodide
CID 111604528
1-ethyl-3-(2-pyridin-2-ylethyl)-2-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968493

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The IUPAC name of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine (CID 111999693) is 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine.
What is the SMILES notation for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The canonical SMILES for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is CCN/C(=N\CC(O)Cc1ccccc1)NCCC1CCN(CC(F)(F)F)CC1.
What is the InChIKey of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
The InChIKey is NNHPMEGKRFBHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33F3N4O/c1-2-25-20(27-15-19(29)14-18-6-4-3-5-7-18)26-11-8-17-9-12-28(13-10-17)16-21(22,23)24/h3-7,17,19,29H,2,8-16H2,1H3,(H2,25,26,27).
What are the key properties of 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine?
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine has a molecular weight of 414.52 g/mol, XLogP of 2.81, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine is sourced from PubChem (CID 111999693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).