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

C21H26FN3O — CID 111563348

IUPAC1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccccc1F)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C21H26FN3O/c1-2-23-21(25-13-10-17-5-3-4-6-19(17)22)24-12-9-16-7-8-20-18(15-16)11-14-26-20/h3-8,15H,2,9-14H2,1H3,(H2,23,24,25)
InChIKeyVTNNNJJGZNPDEB-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.10
Rot. Bonds7

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

1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine (PubChem CID 111563348) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine.

Molecular Properties

Compound Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
PubChem CID111563348
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine
SMILESCCN/C(=N\CCc1ccccc1F)NCCc1ccc2c(c1)CCO2
InChIInChI=1S/C21H26FN3O/c1-2-23-21(25-13-10-17-5-3-4-6-19(17)22)24-12-9-16-7-8-20-18(15-16)11-14-26-20/h3-8,15H,2,9-14H2,1H3,(H2,23,24,25)
InChIKeyVTNNNJJGZNPDEB-UHFFFAOYSA-N
XLogP3.10
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-[[2-[(dimethylamino)methyl]phenyl]methyl]-3-ethylguanidine
CID 111563764
N-[2-[[N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111562355
N-benzyl-3-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]propanamide
CID 111563374
2-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]guanidine
CID 75423791
2-[2-(1-benzylimidazol-2-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562861
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-(3-ethoxypropyl)-3-ethylguanidine;hydroiodide
CID 111562403
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(methanesulfonamido)ethyl]guanidine;hydroiodide
CID 111563323
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(ethylsulfonylamino)propyl]guanidine
CID 111563958
2-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethylguanidine;hydroiodide
CID 111562933
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[3-(2-methylpropoxy)propyl]guanidine
CID 111563760
1-ethyl-2-[2-(2-fluorophenyl)ethyl]-3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]guanidine
CID 111785985
ethyl 4-[[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]-(ethylamino)methylidene]amino]butanoate
CID 111563790

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine?
The IUPAC name of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine (CID 111563348) is 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine.
What is the SMILES notation for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine?
The canonical SMILES for 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine is CCN/C(=N\CCc1ccccc1F)NCCc1ccc2c(c1)CCO2.
What is the InChIKey of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine?
The InChIKey is VTNNNJJGZNPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-2-23-21(25-13-10-17-5-3-4-6-19(17)22)24-12-9-16-7-8-20-18(15-16)11-14-26-20/h3-8,15H,2,9-14H2,1H3,(H2,23,24,25).
What are the key properties of 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine?
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-ethyl-2-[2-(2-fluorophenyl)ethyl]guanidine has a molecular weight of 355.46 g/mol, XLogP of 3.10, 7 rotatable bonds, 2 hydrogen bond donors, and 2 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-(2-fluorophenyl)ethyl]guanidine is sourced from PubChem (CID 111563348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).