1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine

C21H26FN3O — CID 111620966

IUPAC1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C21H26FN3O/c1-2-23-21(24-14-16-7-6-10-19(22)13-16)25-15-18-11-12-26-20(18)17-8-4-3-5-9-17/h3-10,13,18,20H,2,11-12,14-15H2,1H3,(H2,23,24,25)
InChIKeyAUYAEJSHOXNJQU-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.66
Rot. Bonds6

About 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine

1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine (PubChem CID 111620966) has the molecular formula C21H26FN3O and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine.

Molecular Properties

Compound Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
PubChem CID111620966
Molecular FormulaC21H26FN3O
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cccc(F)c1)NCC1CCOC1c1ccccc1
InChIInChI=1S/C21H26FN3O/c1-2-23-21(24-14-16-7-6-10-19(22)13-16)25-15-18-11-12-26-20(18)17-8-4-3-5-9-17/h3-10,13,18,20H,2,11-12,14-15H2,1H3,(H2,23,24,25)
InChIKeyAUYAEJSHOXNJQU-UHFFFAOYSA-N
XLogP3.66
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.66
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

2-benzyl-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620804
2-(1,3-benzodioxol-5-ylmethyl)-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 111620856
1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]-2-(thiophen-2-ylmethyl)guanidine
CID 111620864
1-ethyl-2-[(3-fluorophenyl)methyl]-3-(oxolan-2-ylmethyl)guanidine
CID 111136643
2-[(2-chlorophenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620885
1-ethyl-2-(furan-2-ylmethyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 84585498
2-[2-(dimethylamino)-2-methylpropyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine
CID 86770914
1-ethyl-3-[(2-phenyloxan-3-yl)methyl]-2-(thiophen-3-ylmethyl)guanidine
CID 111940273
2-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620947
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620805
1-ethyl-2-(2-methyl-3-phenylmethoxypropyl)-3-[(2-phenyloxolan-3-yl)methyl]guanidine;hydroiodide
CID 111620945
1-ethyl-2-[[3-(methoxymethyl)phenyl]methyl]-3-[[2-(4-methylphenyl)oxan-3-yl]methyl]guanidine;hydroiodide
CID 111620237

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The IUPAC name of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine (CID 111620966) is 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine.
What is the SMILES notation for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The canonical SMILES for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine is CCN/C(=N\Cc1cccc(F)c1)NCC1CCOC1c1ccccc1.
What is the InChIKey of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
The InChIKey is AUYAEJSHOXNJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O/c1-2-23-21(24-14-16-7-6-10-19(22)13-16)25-15-18-11-12-26-20(18)17-8-4-3-5-9-17/h3-10,13,18,20H,2,11-12,14-15H2,1H3,(H2,23,24,25).
What are the key properties of 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine?
1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine has a molecular weight of 355.46 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(3-fluorophenyl)methyl]-3-[(2-phenyloxolan-3-yl)methyl]guanidine is sourced from PubChem (CID 111620966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).