1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

C23H39FIN5O2 — CID 111312707

IUPAC1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C23H38FN5O2.HI/c1-4-25-22(27-18-23(2,3)29-11-15-31-16-12-29)26-17-21(28-9-13-30-14-10-28)19-5-7-20(24)8-6-19;/h5-8,21H,4,9-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyBQFLUDORKYZYNO-UHFFFAOYSA-N
MW563.50 g/mol
LogP2.48
Rot. Bonds8

About 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111312707) has the molecular formula C23H39FIN5O2 and a molecular weight of 563.50 g/mol. Its IUPAC name is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111312707
Molecular FormulaC23H39FIN5O2
Molecular Weight563.50 g/mol
Exact Mass563.21
IUPAC Name1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1ccc(F)cc1)N1CCOCC1.I
InChIInChI=1S/C23H38FN5O2.HI/c1-4-25-22(27-18-23(2,3)29-11-15-31-16-12-29)26-17-21(28-9-13-30-14-10-28)19-5-7-20(24)8-6-19;/h5-8,21H,4,9-18H2,1-3H3,(H2,25,26,27);1H
InChIKeyBQFLUDORKYZYNO-UHFFFAOYSA-N
XLogP2.48
TPSA61.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.50
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine
CID 111314474
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(methanesulfonamido)-2-methylpropyl]guanidine;hydroiodide
CID 111784187
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-(2-morpholin-4-yl-2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111284840
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111515196
1-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)-3-[2-(5-methylthiophen-2-yl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111966292
1-[2-(dimethylamino)-2-(3-fluorophenyl)ethyl]-3-ethyl-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111313373
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[[4-(methoxymethyl)phenyl]methyl]guanidine;hydroiodide
CID 111311787
2-[[4-[(dimethylamino)methyl]phenyl]methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111312227
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[(4-methylsulfanyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111515193
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(2-hydroxyethyl)pentyl]guanidine;hydroiodide
CID 111712598
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[2-(4-methoxyphenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111606918

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111312707) is 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\CC(C)(C)N1CCOCC1)NCC(c1ccc(F)cc1)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is BQFLUDORKYZYNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38FN5O2.HI/c1-4-25-22(27-18-23(2,3)29-11-15-31-16-12-29)26-17-21(28-9-13-30-14-10-28)19-5-7-20(24)8-6-19;/h5-8,21H,4,9-18H2,1-3H3,(H2,25,26,27);1H.
What are the key properties of 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 563.50 g/mol, XLogP of 2.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-(2-methyl-2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111312707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).