1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

C20H30FIN4O2 — CID 111021018

IUPAC1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCC(C)N1CCOCC1.I
InChIInChI=1S/C20H29FN4O2.HI/c1-4-22-20(23-12-14(2)25-7-9-26-10-8-25)24-13-19-15(3)17-11-16(21)5-6-18(17)27-19;/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeySBOTUSYIMIPGEH-UHFFFAOYSA-N
MW504.39 g/mol
LogP3.27
Rot. Bonds6

About 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide

1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (PubChem CID 111021018) has the molecular formula C20H30FIN4O2 and a molecular weight of 504.39 g/mol. Its IUPAC name is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
PubChem CID111021018
Molecular FormulaC20H30FIN4O2
Molecular Weight504.39 g/mol
Exact Mass504.14
IUPAC Name1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
SMILESCCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCC(C)N1CCOCC1.I
InChIInChI=1S/C20H29FN4O2.HI/c1-4-22-20(23-12-14(2)25-7-9-26-10-8-25)24-13-19-15(3)17-11-16(21)5-6-18(17)27-19;/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H2,22,23,24);1H
InChIKeySBOTUSYIMIPGEH-UHFFFAOYSA-N
XLogP3.27
TPSA62.03 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[2-(4-ethylpiperazin-1-yl)propyl]-2-[(3-methyl-1-benzofuran-2-yl)methyl]guanidine;hydroiodide
CID 111602576
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-prop-2-enylguanidine
CID 110980417
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-methylsulfanylethyl)guanidine
CID 111344623
1-ethyl-2-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111021902
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(4-methylsulfanylbutyl)guanidine
CID 111626880
1-ethyl-2-[(5-methylthiophen-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine
CID 111022177
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[[4-(trifluoromethyl)phenyl]methyl]guanidine;hydroiodide
CID 111020904
1-[2-(2,4-difluorophenyl)propyl]-3-ethyl-2-(2-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111760372
1-ethyl-2-[(4-fluorophenyl)methyl]-3-(3-methyl-2-morpholin-4-ylbutyl)guanidine
CID 111232645
1-ethyl-3-(2-morpholin-4-ylpropyl)-2-[(5-phenyl-1,2-oxazol-3-yl)methyl]guanidine;hydroiodide
CID 111022232
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111784170
1-ethyl-3-[2-(4-methylpiperazin-1-yl)propyl]-2-[[2-(morpholin-4-ylmethyl)phenyl]methyl]guanidine;hydroiodide
CID 111375532

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The IUPAC name of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide (CID 111021018) is 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is CCN/C(=N\Cc1oc2ccc(F)cc2c1C)NCC(C)N1CCOCC1.I.
What is the InChIKey of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
The InChIKey is SBOTUSYIMIPGEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN4O2.HI/c1-4-22-20(23-12-14(2)25-7-9-26-10-8-25)24-13-19-15(3)17-11-16(21)5-6-18(17)27-19;/h5-6,11,14H,4,7-10,12-13H2,1-3H3,(H2,22,23,24);1H.
What are the key properties of 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide?
1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide has a molecular weight of 504.39 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(5-fluoro-3-methyl-1-benzofuran-2-yl)methyl]-3-(2-morpholin-4-ylpropyl)guanidine;hydroiodide is sourced from PubChem (CID 111021018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).