1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

C25H36FIN4O — CID 111321735

IUPAC1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC(C)c1ccc(CC)cc1.I
InChIInChI=1S/C25H35FN4O.HI/c1-4-19-6-9-21(10-7-19)18(3)29-25(27-5-2)28-17-20-8-11-24(23(26)16-20)30-14-12-22(31)13-15-30;/h6-11,16,18,22,31H,4-5,12-15,17H2,1-3H3,(H2,27,28,29);1H
InChIKeyHOSKROYCHLYDJM-UHFFFAOYSA-N
MW554.49 g/mol
LogP4.78
Rot. Bonds7

About 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide

1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (PubChem CID 111321735) has the molecular formula C25H36FIN4O and a molecular weight of 554.49 g/mol. Its IUPAC name is 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
PubChem CID111321735
Molecular FormulaC25H36FIN4O
Molecular Weight554.49 g/mol
Exact Mass554.19
IUPAC Name1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC(C)c1ccc(CC)cc1.I
InChIInChI=1S/C25H35FN4O.HI/c1-4-19-6-9-21(10-7-19)18(3)29-25(27-5-2)28-17-20-8-11-24(23(26)16-20)30-14-12-22(31)13-15-30;/h6-11,16,18,22,31H,4-5,12-15,17H2,1-3H3,(H2,27,28,29);1H
InChIKeyHOSKROYCHLYDJM-UHFFFAOYSA-N
XLogP4.78
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.49
LogP ≤ 54.78
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-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-propan-2-ylguanidine
CID 111127328
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(5-methylhexan-2-yl)guanidine;hydroiodide
CID 111204241
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(6-methylheptan-2-yl)guanidine;hydroiodide
CID 111173808
1-[2-[di(propan-2-yl)amino]ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111248411
1-cyclohexyl-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 110958915
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-prop-2-enylguanidine
CID 110982547
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136328
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 110956499
1-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine
CID 111530727
N-ethyl-N'-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-4-(2-methylpropyl)piperazine-1-carboximidamide
CID 111327066
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine
CID 111209374
3-ethyl-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]-1-[(4-fluorophenyl)methyl]-1-methylguanidine;hydroiodide
CID 111307665

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide (CID 111321735) is 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is CCN/C(=N\Cc1ccc(N2CCC(O)CC2)c(F)c1)NC(C)c1ccc(CC)cc1.I.
What is the InChIKey of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
The InChIKey is HOSKROYCHLYDJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35FN4O.HI/c1-4-19-6-9-21(10-7-19)18(3)29-25(27-5-2)28-17-20-8-11-24(23(26)16-20)30-14-12-22(31)13-15-30;/h6-11,16,18,22,31H,4-5,12-15,17H2,1-3H3,(H2,27,28,29);1H.
What are the key properties of 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide?
1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide has a molecular weight of 554.49 g/mol, XLogP of 4.78, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[1-(4-ethylphenyl)ethyl]-2-[[3-fluoro-4-(4-hydroxypiperidin-1-yl)phenyl]methyl]guanidine;hydroiodide is sourced from PubChem (CID 111321735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).