1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine

C25H33FN4O2 — CID 111562710

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C25H33FN4O2/c1-2-27-25(28-10-8-19-6-7-24-21(16-19)9-13-32-24)29-18-23(30-11-14-31-15-12-30)20-4-3-5-22(26)17-20/h3-7,16-17,23H,2,8-15,18H2,1H3,(H2,27,28,29)
InChIKeyIGNKRKGZDXXJIN-UHFFFAOYSA-N
MW440.56 g/mol
LogP2.93
Rot. Bonds8

About 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (PubChem CID 111562710) has the molecular formula C25H33FN4O2 and a molecular weight of 440.56 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
PubChem CID111562710
Molecular FormulaC25H33FN4O2
Molecular Weight440.56 g/mol
Exact Mass440.26
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
SMILESCCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C25H33FN4O2/c1-2-27-25(28-10-8-19-6-7-24-21(16-19)9-13-32-24)29-18-23(30-11-14-31-15-12-30)20-4-3-5-22(26)17-20/h3-7,16-17,23H,2,8-15,18H2,1H3,(H2,27,28,29)
InChIKeyIGNKRKGZDXXJIN-UHFFFAOYSA-N
XLogP2.93
TPSA58.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.56
LogP ≤ 52.93
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'}

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Related Compounds

1-ethyl-2-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(3-hydroxyphenyl)ethyl]guanidine
CID 111312182
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methoxyphenyl)ethyl]guanidine
CID 111340391
1-cyclopropyl-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 110988194
1-[2-(2-butoxyethoxy)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine
CID 111693226
1-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-3-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]guanidine;hydroiodide
CID 111932711
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-methyl-3-(2-morpholin-4-yl-2-phenylethyl)guanidine;hydroiodide
CID 111562821
2-[2-(diethylamino)propyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111563393
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-ethylguanidine
CID 111562894
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-hydroxy-2-(3-methoxyphenyl)ethyl]guanidine;hydroiodide
CID 111982856
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]-2-methylguanidine
CID 111380620
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine;hydroiodide
CID 111876724
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(4-ethylpiperazin-1-yl)-2-methylpropyl]guanidine;hydroiodide
CID 111562365

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine (CID 111562710) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is CCN/C(=N\CC(c1cccc(F)c1)N1CCOCC1)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
The InChIKey is IGNKRKGZDXXJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O2/c1-2-27-25(28-10-8-19-6-7-24-21(16-19)9-13-32-24)29-18-23(30-11-14-31-15-12-30)20-4-3-5-22(26)17-20/h3-7,16-17,23H,2,8-15,18H2,1H3,(H2,27,28,29).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine has a molecular weight of 440.56 g/mol, XLogP of 2.93, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(3-fluorophenyl)-2-morpholin-4-ylethyl]guanidine is sourced from PubChem (CID 111562710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).