1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

C21H29FIN3OS — CID 111350795

IUPAC1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCc1cccs1.I
InChIInChI=1S/C21H28FN3OS.HI/c1-2-23-20(24-11-8-19-7-4-14-27-19)25-16-21(9-12-26-13-10-21)17-5-3-6-18(22)15-17;/h3-7,14-15H,2,8-13,16H2,1H3,(H2,23,24,25);1H
InChIKeyOGZZNLLUZIYJPE-UHFFFAOYSA-N
MW517.45 g/mol
LogP4.35
Rot. Bonds7

About 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide

1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (PubChem CID 111350795) has the molecular formula C21H29FIN3OS and a molecular weight of 517.45 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
PubChem CID111350795
Molecular FormulaC21H29FIN3OS
Molecular Weight517.45 g/mol
Exact Mass517.11
IUPAC Name1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCc1cccs1.I
InChIInChI=1S/C21H28FN3OS.HI/c1-2-23-20(24-11-8-19-7-4-14-27-19)25-16-21(9-12-26-13-10-21)17-5-3-6-18(22)15-17;/h3-7,14-15H,2,8-13,16H2,1H3,(H2,23,24,25);1H
InChIKeyOGZZNLLUZIYJPE-UHFFFAOYSA-N
XLogP4.35
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.45
LogP ≤ 54.35
H-Bond Donors ≤ 52
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-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111080955
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
2-[[4-(dimethylamino)oxan-4-yl]methyl]-1-ethyl-3-(2-thiophen-2-ylethyl)guanidine
CID 111785581
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-[2-[3-methoxypropyl(methyl)amino]ethyl]guanidine;hydroiodide
CID 111652151
1-ethyl-3-[2-(2-ethyl-1,3-thiazol-4-yl)ethyl]-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]guanidine;hydroiodide
CID 111638269
tert-butyl N-[3-[[N-ethyl-N'-[[4-(3-fluorophenyl)oxan-4-yl]methyl]carbamimidoyl]amino]propyl]carbamate
CID 111886507
1-ethyl-3-[[1-(3-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111638706
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111230819
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine;hydroiodide
CID 111638875

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide (CID 111350795) is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NCCc1cccs1.I.
What is the InChIKey of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
The InChIKey is OGZZNLLUZIYJPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3OS.HI/c1-2-23-20(24-11-8-19-7-4-14-27-19)25-16-21(9-12-26-13-10-21)17-5-3-6-18(22)15-17;/h3-7,14-15H,2,8-13,16H2,1H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide has a molecular weight of 517.45 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide is sourced from PubChem (CID 111350795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).