1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

C22H32FN3O — CID 111208186

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C22H32FN3O/c1-24-21(25-14-11-18-5-3-2-4-6-18)26-17-22(12-15-27-16-13-22)19-7-9-20(23)10-8-19/h5,7-10H,2-4,6,11-17H2,1H3,(H2,24,25,26)
InChIKeyRLDIFOANQAOXHH-UHFFFAOYSA-N
MW373.52 g/mol
LogP3.93
Rot. Bonds6

About 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine

1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (PubChem CID 111208186) has the molecular formula C22H32FN3O and a molecular weight of 373.52 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
PubChem CID111208186
Molecular FormulaC22H32FN3O
Molecular Weight373.52 g/mol
Exact Mass373.25
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
SMILESC/N=C(\NCCC1=CCCCC1)NCC1(c2ccc(F)cc2)CCOCC1
InChIInChI=1S/C22H32FN3O/c1-24-21(25-14-11-18-5-3-2-4-6-18)26-17-22(12-15-27-16-13-22)19-7-9-20(23)10-8-19/h5,7-10H,2-4,6,11-17H2,1H3,(H2,24,25,26)
InChIKeyRLDIFOANQAOXHH-UHFFFAOYSA-N
XLogP3.93
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.52
LogP ≤ 53.93
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propylguanidine
CID 111225197
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-3-[2-(4-methoxyphenyl)ethyl]-2-methylguanidine;hydroiodide
CID 111169363
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine
CID 111198422
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-propan-2-ylguanidine
CID 111124119
1-(2-ethoxyethyl)-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111894765
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenylpropyl)guanidine;hydroiodide
CID 111198421
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine
CID 111887995
1-[2-(6-fluoro-1H-indol-3-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine;hydroiodide
CID 111887994
1-[2-(cyclohexen-1-yl)ethyl]-3-[(1-hydroxycyclopentyl)methyl]-2-methylguanidine;hydroiodide
CID 119130799
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-[2-(4-fluorophenyl)ethyl]-2-methylguanidine
CID 111782808
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 111418504
1-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methyl-3-[2-(4-methylphenoxy)ethyl]guanidine;hydroiodide
CID 111276396

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine (CID 111208186) is 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is C/N=C(\NCCC1=CCCCC1)NCC1(c2ccc(F)cc2)CCOCC1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
The InChIKey is RLDIFOANQAOXHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32FN3O/c1-24-21(25-14-11-18-5-3-2-4-6-18)26-17-22(12-15-27-16-13-22)19-7-9-20(23)10-8-19/h5,7-10H,2-4,6,11-17H2,1H3,(H2,24,25,26).
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine?
1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine has a molecular weight of 373.52 g/mol, XLogP of 3.93, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-methylguanidine is sourced from PubChem (CID 111208186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).