2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

C18H28ClF2IN4O — CID 111992870

IUPAC2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(CC(F)F)CC1.I
InChIInChI=1S/C18H27ClF2N4O.HI/c1-2-22-18(23-11-16(26)13-3-5-14(19)6-4-13)24-15-7-9-25(10-8-15)12-17(20)21;/h3-6,15-17,26H,2,7-12H2,1H3,(H2,22,23,24);1H
InChIKeySTDQOJMOYMZIKG-UHFFFAOYSA-N
MW516.80 g/mol
LogP3.28
Rot. Bonds7

About 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide

2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (PubChem CID 111992870) has the molecular formula C18H28ClF2IN4O and a molecular weight of 516.80 g/mol. Its IUPAC name is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.

Molecular Properties

Compound Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
PubChem CID111992870
Molecular FormulaC18H28ClF2IN4O
Molecular Weight516.80 g/mol
Exact Mass516.10
IUPAC Name2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
SMILESCCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(CC(F)F)CC1.I
InChIInChI=1S/C18H27ClF2N4O.HI/c1-2-22-18(23-11-16(26)13-3-5-14(19)6-4-13)24-15-7-9-25(10-8-15)12-17(20)21;/h3-6,15-17,26H,2,7-12H2,1H3,(H2,22,23,24);1H
InChIKeySTDQOJMOYMZIKG-UHFFFAOYSA-N
XLogP3.28
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.80
LogP ≤ 53.28
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

2-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide
CID 111993380
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[1-(3-methoxypropyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993532
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-(1-cyclopentylpiperidin-4-yl)-3-ethylguanidine
CID 111990579
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111990103
1-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-(2-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111989824
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-ethyl-3-[4-(trifluoromethyl)cyclohexyl]guanidine
CID 111989979
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993920
1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethyl-2-(2-hydroxy-3-phenylpropyl)guanidine;hydroiodide
CID 111994414
1-[1-[(3,4-difluorophenyl)methyl]piperidin-4-yl]-3-ethyl-2-[2-hydroxy-2-(4-methoxyphenyl)ethyl]guanidine
CID 111991761
ethyl 4-[[N'-[2-(4-chlorophenyl)-2-hydroxyethyl]-N-ethylcarbamimidoyl]amino]cyclohexane-1-carboxylate
CID 111991757
1-cyclopropyl-3-ethyl-2-[2-hydroxy-2-(4-methylphenyl)ethyl]guanidine;hydroiodide
CID 110988948
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111995442

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The IUPAC name of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide (CID 111992870) is 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide.
What is the SMILES notation for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The canonical SMILES for 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is CCN/C(=N\CC(O)c1ccc(Cl)cc1)NC1CCN(CC(F)F)CC1.I.
What is the InChIKey of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
The InChIKey is STDQOJMOYMZIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27ClF2N4O.HI/c1-2-22-18(23-11-16(26)13-3-5-14(19)6-4-13)24-15-7-9-25(10-8-15)12-17(20)21;/h3-6,15-17,26H,2,7-12H2,1H3,(H2,22,23,24);1H.
What are the key properties of 2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide?
2-[2-(4-chlorophenyl)-2-hydroxyethyl]-1-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide has a molecular weight of 516.80 g/mol, XLogP of 3.28, 7 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-[1-(2,2-difluoroethyl)piperidin-4-yl]-3-ethylguanidine;hydroiodide is sourced from PubChem (CID 111992870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).