2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

C20H31ClF3IN4O — CID 111997676

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C20H30ClF3N4O.HI/c1-2-25-19(27-13-18(29)16-3-5-17(21)6-4-16)26-10-7-15-8-11-28(12-9-15)14-20(22,23)24;/h3-6,15,18,29H,2,7-14H2,1H3,(H2,25,26,27);1H
InChIKeyOSAGMVSKGVRXLK-UHFFFAOYSA-N
MW562.85 g/mol
LogP4.21
Rot. Bonds8

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (PubChem CID 111997676) has the molecular formula C20H31ClF3IN4O and a molecular weight of 562.85 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
PubChem CID111997676
Molecular FormulaC20H31ClF3IN4O
Molecular Weight562.85 g/mol
Exact Mass562.12
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCC1CCN(CC(F)(F)F)CC1.I
InChIInChI=1S/C20H30ClF3N4O.HI/c1-2-25-19(27-13-18(29)16-3-5-17(21)6-4-16)26-10-7-15-8-11-28(12-9-15)14-20(22,23)24;/h3-6,15,18,29H,2,7-14H2,1H3,(H2,25,26,27);1H
InChIKeyOSAGMVSKGVRXLK-UHFFFAOYSA-N
XLogP4.21
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.85
LogP ≤ 54.21
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111997672
2-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-1-ethyl-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine;hydroiodide
CID 109493352
1-ethyl-2-(2-hydroxy-3-phenylpropyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111999693
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide
CID 111986014
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111992870
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968721
2-[[ethylamino-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111968960
1-[2-(4-chlorophenyl)ethyl]-2-methyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968515
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
1-ethyl-2-(oxolan-2-ylmethyl)-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine
CID 111968355
1-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]-3-[3-(4-methylpiperidin-1-yl)propyl]guanidine;hydroiodide
CID 111388139

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide (CID 111997676) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NCCC1CCN(CC(F)(F)F)CC1.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
The InChIKey is OSAGMVSKGVRXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30ClF3N4O.HI/c1-2-25-19(27-13-18(29)16-3-5-17(21)6-4-16)26-10-7-15-8-11-28(12-9-15)14-20(22,23)24;/h3-6,15,18,29H,2,7-14H2,1H3,(H2,25,26,27);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide has a molecular weight of 562.85 g/mol, XLogP of 4.21, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[2-[1-(2,2,2-trifluoroethyl)piperidin-4-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111997676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).