1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

C25H33FN4O — CID 111994909

IUPAC1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H33FN4O/c1-2-27-25(28-16-24(31)19-8-10-20(26)11-9-19)29-21-14-22-12-13-23(15-21)30(22)17-18-6-4-3-5-7-18/h3-11,21-24,31H,2,12-17H2,1H3,(H2,27,28,29)
InChIKeyJIOZPUFFVFCGHU-UHFFFAOYSA-N
MW424.56 g/mol
LogP3.61
Rot. Bonds7

About 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine

1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (PubChem CID 111994909) has the molecular formula C25H33FN4O and a molecular weight of 424.56 g/mol. Its IUPAC name is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.

Molecular Properties

Compound Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
PubChem CID111994909
Molecular FormulaC25H33FN4O
Molecular Weight424.56 g/mol
Exact Mass424.26
IUPAC Name1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
SMILESCCN/C(=N\CC(O)c1ccc(F)cc1)NC1CC2CCC(C1)N2Cc1ccccc1
InChIInChI=1S/C25H33FN4O/c1-2-27-25(28-16-24(31)19-8-10-20(26)11-9-19)29-21-14-22-12-13-23(15-21)30(22)17-18-6-4-3-5-7-18/h3-11,21-24,31H,2,12-17H2,1H3,(H2,27,28,29)
InChIKeyJIOZPUFFVFCGHU-UHFFFAOYSA-N
XLogP3.61
TPSA59.89 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.56
LogP ≤ 53.61
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-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111994908
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(furan-2-yl)-2-hydroxyethyl]guanidine
CID 111994913
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(1-hydroxycyclopentyl)methyl]guanidine;hydroiodide
CID 111995028
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(2-methylprop-2-enyl)piperidin-4-yl]guanidine;hydroiodide
CID 111993920
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-phenylethyl)guanidine;hydroiodide
CID 111136014
1-ethyl-3-(3-ethylsulfanylcyclohexyl)-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111997383
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2-[(5-cyano-2-fluorophenyl)methyl]-3-ethylguanidine;hydroiodide
CID 111996336
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine
CID 111995443
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-[1-(oxolan-3-ylmethyl)piperidin-4-yl]guanidine
CID 111995419
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[(3-hydroxy-4-methoxyphenyl)methyl]guanidine
CID 111996327
1-[1-(cyclopentylmethyl)pyrrolidin-3-yl]-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine;hydroiodide
CID 111995442
1-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]-3-(2-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridin-6-yl)guanidine
CID 111994157

Frequently Asked Questions

What is the IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The IUPAC name of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine (CID 111994909) is 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine.
What is the SMILES notation for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The canonical SMILES for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is CCN/C(=N\CC(O)c1ccc(F)cc1)NC1CC2CCC(C1)N2Cc1ccccc1.
What is the InChIKey of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
The InChIKey is JIOZPUFFVFCGHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN4O/c1-2-27-25(28-16-24(31)19-8-10-20(26)11-9-19)29-21-14-22-12-13-23(15-21)30(22)17-18-6-4-3-5-7-18/h3-11,21-24,31H,2,12-17H2,1H3,(H2,27,28,29).
What are the key properties of 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine?
1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine has a molecular weight of 424.56 g/mol, XLogP of 3.61, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-3-ethyl-2-[2-(4-fluorophenyl)-2-hydroxyethyl]guanidine is sourced from PubChem (CID 111994909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).