1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

C20H27FIN3OS — CID 111655085

IUPAC1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H26FN3OS.HI/c1-3-22-18(23-13-19(2,25)16-8-11-26-12-16)24-14-20(9-10-20)15-4-6-17(21)7-5-15;/h4-8,11-12,25H,3,9-10,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyDIFKYOCGQYWETC-UHFFFAOYSA-N
MW503.43 g/mol
LogP4.00
Rot. Bonds7

About 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (PubChem CID 111655085) has the molecular formula C20H27FIN3OS and a molecular weight of 503.43 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
PubChem CID111655085
Molecular FormulaC20H27FIN3OS
Molecular Weight503.43 g/mol
Exact Mass503.09
IUPAC Name1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2ccc(F)cc2)CC1.I
InChIInChI=1S/C20H26FN3OS.HI/c1-3-22-18(23-13-19(2,25)16-8-11-26-12-16)24-14-20(9-10-20)15-4-6-17(21)7-5-15;/h4-8,11-12,25H,3,9-10,13-14H2,1-2H3,(H2,22,23,24);1H
InChIKeyDIFKYOCGQYWETC-UHFFFAOYSA-N
XLogP4.00
TPSA56.65 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.43
LogP ≤ 54.00
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-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111654484
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655354
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419754
1-ethyl-3-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111654991
1-ethyl-3-[3-(4-fluorophenoxy)propyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111655140
1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111671804
1-(cyclopropylmethyl)-3-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine
CID 111653750
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylpropyl)guanidine
CID 111653840
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-pentylguanidine;hydroiodide
CID 111654427
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257527
1-ethyl-2-(2-hydroxy-2-thiophen-3-ylpropyl)-3-(2-methylcyclopropyl)guanidine;hydroiodide
CID 111654373
1-[[1-(4-chlorophenyl)cyclopropyl]methyl]-3-ethyl-2-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]guanidine;hydroiodide
CID 111656197

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide (CID 111655085) is 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(O)c1ccsc1)NCC1(c2ccc(F)cc2)CC1.I.
What is the InChIKey of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
The InChIKey is DIFKYOCGQYWETC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3OS.HI/c1-3-22-18(23-13-19(2,25)16-8-11-26-12-16)24-14-20(9-10-20)15-4-6-17(21)7-5-15;/h4-8,11-12,25H,3,9-10,13-14H2,1-2H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide has a molecular weight of 503.43 g/mol, XLogP of 4.00, 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-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111655085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).