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

C21H33FIN3OS — CID 111528186

IUPAC1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H32FN3OS.HI/c1-3-23-20(25-18-7-8-19(14-18)27-2)24-15-21(9-11-26-12-10-21)16-5-4-6-17(22)13-16;/h4-6,13,18-19H,3,7-12,14-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyRYBDHBSHILYQNA-UHFFFAOYSA-N
MW521.48 g/mol
LogP4.33
Rot. Bonds6

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

1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (PubChem CID 111528186) has the molecular formula C21H33FIN3OS and a molecular weight of 521.48 g/mol. Its IUPAC name is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
PubChem CID111528186
Molecular FormulaC21H33FIN3OS
Molecular Weight521.48 g/mol
Exact Mass521.14
IUPAC Name1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCC(SC)C1.I
InChIInChI=1S/C21H32FN3OS.HI/c1-3-23-20(25-18-7-8-19(14-18)27-2)24-15-21(9-11-26-12-10-21)16-5-4-6-17(22)13-16;/h4-6,13,18-19H,3,7-12,14-15H2,1-2H3,(H2,23,24,25);1H
InChIKeyRYBDHBSHILYQNA-UHFFFAOYSA-N
XLogP4.33
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.48
LogP ≤ 54.33
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-3-(3-ethylsulfinylcyclohexyl)-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 109438103
1-(1-cyclopentylpyrrolidin-3-yl)-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111918968
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-propylguanidine
CID 111227997
1-cyclopropyl-3-ethyl-2-[(4-phenyloxan-4-yl)methyl]guanidine
CID 110989153
1-butyl-3-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111150425
1-ethyl-2-[[1-(3-fluorophenyl)cyclopropyl]methyl]-3-(2-methylcyclopropyl)guanidine
CID 111638864
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methoxypropyl)guanidine
CID 110973559
N-[2-[[ethylamino-[(3-methylsulfanylcyclopentyl)amino]methylidene]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111528267
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188469
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350795
1-ethyl-2-[(3-hydroxyphenyl)methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide
CID 111528812
2-[[1-(3-bromophenyl)cyclopropyl]methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111572766

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide (CID 111528186) is 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is CCN/C(=N\CC1(c2cccc(F)c2)CCOCC1)NC1CCC(SC)C1.I.
What is the InChIKey of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
The InChIKey is RYBDHBSHILYQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32FN3OS.HI/c1-3-23-20(25-18-7-8-19(14-18)27-2)24-15-21(9-11-26-12-10-21)16-5-4-6-17(22)13-16;/h4-6,13,18-19H,3,7-12,14-15H2,1-2H3,(H2,23,24,25);1H.
What are the key properties of 1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide?
1-ethyl-2-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide has a molecular weight of 521.48 g/mol, XLogP of 4.33, 6 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-(3-methylsulfanylcyclopentyl)guanidine;hydroiodide is sourced from PubChem (CID 111528186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).