1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

C22H31FIN5OS — CID 111311321

IUPAC1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C22H30FN5OS.HI/c1-2-24-22(26-11-4-16-30-20-8-6-19(23)7-9-20)27-17-18-5-3-10-25-21(18)28-12-14-29-15-13-28;/h3,5-10H,2,4,11-17H2,1H3,(H2,24,26,27);1H
InChIKeyXARJVDPBCDBYMW-UHFFFAOYSA-N
MW559.49 g/mol
LogP3.91
Rot. Bonds9

About 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide

1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (PubChem CID 111311321) has the molecular formula C22H31FIN5OS and a molecular weight of 559.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
PubChem CID111311321
Molecular FormulaC22H31FIN5OS
Molecular Weight559.49 g/mol
Exact Mass559.13
IUPAC Name1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
SMILESCCN/C(=N\Cc1cccnc1N1CCOCC1)NCCCSc1ccc(F)cc1.I
InChIInChI=1S/C22H30FN5OS.HI/c1-2-24-22(26-11-4-16-30-20-8-6-19(23)7-9-20)27-17-18-5-3-10-25-21(18)28-12-14-29-15-13-28;/h3,5-10H,2,4,11-17H2,1H3,(H2,24,26,27);1H
InChIKeyXARJVDPBCDBYMW-UHFFFAOYSA-N
XLogP3.91
TPSA61.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.49
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide with MolForge

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Related Compounds

1-ethyl-3-(3-methoxypropyl)-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 110973248
1-(3-ethoxypropyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111224089
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 109473798
1-ethyl-3-[3-(2-methoxyethoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111405786
1-ethyl-3-[2-(4-fluorophenoxy)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111678391
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-(3,3,3-trifluoropropyl)guanidine
CID 109473799
1-ethyl-3-[3-(4-methylpiperidin-1-yl)propyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide
CID 111387474
1-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]-3-[3-(2-oxopyrrolidin-1-yl)propyl]guanidine
CID 111147986
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[[2-(4-methylpiperazin-1-yl)-3-pyridinyl]methyl]guanidine;hydroiodide
CID 111228750
1-(2,2-diphenylethyl)-3-ethyl-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111357122
1-ethyl-3-[2-(4-fluorophenyl)ethyl]-2-[(2-morpholin-4-ylphenyl)methyl]guanidine
CID 111229441
1-ethyl-3-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine
CID 111889359

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide (CID 111311321) is 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is CCN/C(=N\Cc1cccnc1N1CCOCC1)NCCCSc1ccc(F)cc1.I.
What is the InChIKey of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
The InChIKey is XARJVDPBCDBYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN5OS.HI/c1-2-24-22(26-11-4-16-30-20-8-6-19(23)7-9-20)27-17-18-5-3-10-25-21(18)28-12-14-29-15-13-28;/h3,5-10H,2,4,11-17H2,1H3,(H2,24,26,27);1H.
What are the key properties of 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide?
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide has a molecular weight of 559.49 g/mol, XLogP of 3.91, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[(2-morpholin-4-yl-3-pyridinyl)methyl]guanidine;hydroiodide is sourced from PubChem (CID 111311321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).