1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

C21H28FN3O2 — CID 111671804

IUPAC1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCC1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C21H28FN3O2/c1-3-23-19(24-14-20(2,26)18-6-4-13-27-18)25-15-21(11-5-12-21)16-7-9-17(22)10-8-16/h4,6-10,13,26H,3,5,11-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyLWMCQNDBFCSSHC-UHFFFAOYSA-N
MW373.47 g/mol
LogP3.30
Rot. Bonds7

About 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine

1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (PubChem CID 111671804) has the molecular formula C21H28FN3O2 and a molecular weight of 373.47 g/mol. Its IUPAC name is 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.

Molecular Properties

Compound Name1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
PubChem CID111671804
Molecular FormulaC21H28FN3O2
Molecular Weight373.47 g/mol
Exact Mass373.22
IUPAC Name1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
SMILESCCN/C(=N\CC(C)(O)c1ccco1)NCC1(c2ccc(F)cc2)CCC1
InChIInChI=1S/C21H28FN3O2/c1-3-23-19(24-14-20(2,26)18-6-4-13-27-18)25-15-21(11-5-12-21)16-7-9-17(22)10-8-16/h4,6-10,13,26H,3,5,11-12,14-15H2,1-2H3,(H2,23,24,25)
InChIKeyLWMCQNDBFCSSHC-UHFFFAOYSA-N
XLogP3.30
TPSA69.79 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(furan-2-yl)-2-hydroxypropyl]-3-[[1-(2-methoxyphenyl)cyclopropyl]methyl]guanidine
CID 111672390
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-(2-hydroxy-2-thiophen-2-ylpropyl)guanidine
CID 109419754
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(2-hydroxy-2-thiophen-3-ylpropyl)guanidine;hydroiodide
CID 111655085
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-propylguanidine
CID 111512874
1-ethyl-3-[3-(4-fluorophenyl)sulfanylpropyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine;hydroiodide
CID 111515155
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-methylcyclopropyl)guanidine
CID 111671934
1-ethyl-3-[2-(4-fluorophenyl)-2-morpholin-4-ylethyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine
CID 111515196
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(oxan-4-yl)guanidine;hydroiodide
CID 119157041
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-(2-piperidin-1-ylethyl)guanidine;hydroiodide
CID 111520580
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-hexylguanidine
CID 111511216
1-ethyl-2-[2-(furan-2-yl)-2-hydroxypropyl]-3-prop-2-enylguanidine;hydroiodide
CID 111495185
1-ethyl-3-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111257527

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
The IUPAC name of 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine (CID 111671804) is 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine.
What is the SMILES notation for 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
The canonical SMILES for 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is CCN/C(=N\CC(C)(O)c1ccco1)NCC1(c2ccc(F)cc2)CCC1.
What is the InChIKey of 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
The InChIKey is LWMCQNDBFCSSHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O2/c1-3-23-19(24-14-20(2,26)18-6-4-13-27-18)25-15-21(11-5-12-21)16-7-9-17(22)10-8-16/h4,6-10,13,26H,3,5,11-12,14-15H2,1-2H3,(H2,23,24,25).
What are the key properties of 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine?
1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine has a molecular weight of 373.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[[1-(4-fluorophenyl)cyclobutyl]methyl]-2-[2-(furan-2-yl)-2-hydroxypropyl]guanidine is sourced from PubChem (CID 111671804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).