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

C19H29F4IN4 — CID 111019956

IUPAC1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(F)cc2C(F)(F)F)NCC)CC1.I
InChIInChI=1S/C19H28F4N4.HI/c1-3-9-27-10-7-16(8-11-27)26-18(24-4-2)25-13-14-5-6-15(20)12-17(14)19(21,22)23;/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H2,24,25,26);1H
InChIKeyGHXAMQBEMYNQFI-UHFFFAOYSA-N
MW516.37 g/mol
LogP4.39
Rot. Bonds6

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

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (PubChem CID 111019956) has the molecular formula C19H29F4IN4 and a molecular weight of 516.37 g/mol. Its IUPAC name is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
PubChem CID111019956
Molecular FormulaC19H29F4IN4
Molecular Weight516.37 g/mol
Exact Mass516.14
IUPAC Name1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
SMILESCCCN1CCC(N/C(=N/Cc2ccc(F)cc2C(F)(F)F)NCC)CC1.I
InChIInChI=1S/C19H28F4N4.HI/c1-3-9-27-10-7-16(8-11-27)26-18(24-4-2)25-13-14-5-6-15(20)12-17(14)19(21,22)23;/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H2,24,25,26);1H
InChIKeyGHXAMQBEMYNQFI-UHFFFAOYSA-N
XLogP4.39
TPSA39.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.37
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

Analyze 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111889314
1-ethyl-2-[2-(4-fluorophenyl)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018480
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]guanidine
CID 111890007
1-ethyl-3-(3-ethylsulfinylcyclohexyl)-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 109441380
1-ethyl-3-(1-propylpiperidin-4-yl)-2-[[2-(2,2,2-trifluoroethoxy)-3-pyridinyl]methyl]guanidine
CID 111016829
2-[[3-[(dimethylamino)methyl]-4-fluorophenyl]methyl]-1-ethyl-3-(1-propylpiperidin-4-yl)guanidine
CID 111827153
1-cyclopropyl-3-ethyl-2-[[4-morpholin-4-yl-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110989189
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(2-hydroxyethyl)guanidine;hydroiodide
CID 111999856
1-ethyl-2-[2-(3-fluorophenoxy)ethyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111017376
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-[(1-methylsulfonylpiperidin-4-yl)methyl]guanidine;hydroiodide
CID 111890268
1-butan-2-yl-3-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]guanidine
CID 110946204
N-ethyl-2-[[N-ethyl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]acetamide;hydroiodide
CID 111889486

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide (CID 111019956) is 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is CCCN1CCC(N/C(=N/Cc2ccc(F)cc2C(F)(F)F)NCC)CC1.I.
What is the InChIKey of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
The InChIKey is GHXAMQBEMYNQFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F4N4.HI/c1-3-9-27-10-7-16(8-11-27)26-18(24-4-2)25-13-14-5-6-15(20)12-17(14)19(21,22)23;/h5-6,12,16H,3-4,7-11,13H2,1-2H3,(H2,24,25,26);1H.
What are the key properties of 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide?
1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide has a molecular weight of 516.37 g/mol, XLogP of 4.39, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide is sourced from PubChem (CID 111019956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).