1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

C20H32FIN6 — CID 111952260

IUPAC1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C20H31FN6.HI/c1-7-22-20(23-12-18-14(2)25-27(6)15(18)3)24-13-19(26(4)5)16-8-10-17(21)11-9-16;/h8-11,19H,7,12-13H2,1-6H3,(H2,22,23,24);1H
InChIKeyLLEOSSXEPQNOIB-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.15
Rot. Bonds7

About 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide

1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (PubChem CID 111952260) has the molecular formula C20H32FIN6 and a molecular weight of 502.42 g/mol. Its IUPAC name is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
PubChem CID111952260
Molecular FormulaC20H32FIN6
Molecular Weight502.42 g/mol
Exact Mass502.17
IUPAC Name1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1ccc(F)cc1)N(C)C.I
InChIInChI=1S/C20H31FN6.HI/c1-7-22-20(23-12-18-14(2)25-27(6)15(18)3)24-13-19(26(4)5)16-8-10-17(21)11-9-16;/h8-11,19H,7,12-13H2,1-6H3,(H2,22,23,24);1H
InChIKeyLLEOSSXEPQNOIB-UHFFFAOYSA-N
XLogP3.15
TPSA57.48 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111953065
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111784183
1,3-diethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111465939
1-[2-(4-tert-butylphenyl)-2-hydroxyethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 109493273
1-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111951826
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111952605
1-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]-3-ethyl-2-[(2-methyl-1,2,4-triazol-3-yl)methyl]guanidine;hydroiodide
CID 111707050
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(thiophen-2-ylmethyl)guanidine
CID 111258653
1-(3,3-diphenylpropyl)-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine
CID 111782932
2-[[[[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]amino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365522
2-[(5-tert-butyl-1,3-oxazol-2-yl)methyl]-1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethylguanidine;hydroiodide
CID 111593054
1-ethyl-3-prop-2-ynyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide
CID 111950612

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide (CID 111952260) is 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1c(C)nn(C)c1C)NCC(c1ccc(F)cc1)N(C)C.I.
What is the InChIKey of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
The InChIKey is LLEOSSXEPQNOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31FN6.HI/c1-7-22-20(23-12-18-14(2)25-27(6)15(18)3)24-13-19(26(4)5)16-8-10-17(21)11-9-16;/h8-11,19H,7,12-13H2,1-6H3,(H2,22,23,24);1H.
What are the key properties of 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide?
1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide has a molecular weight of 502.42 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-[(1,3,5-trimethylpyrazol-4-yl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111952260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).