2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

C22H27F2N3O — CID 111903023

IUPAC2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H27F2N3O/c1-2-25-21(26-15-17-14-19(23)8-9-20(17)24)27-16-22(10-12-28-13-11-22)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3,(H2,25,26,27)
InChIKeyZYCYEIBPKKATMU-UHFFFAOYSA-N
MW387.47 g/mol
LogP3.77
Rot. Bonds6

About 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine

2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (PubChem CID 111903023) has the molecular formula C22H27F2N3O and a molecular weight of 387.47 g/mol. Its IUPAC name is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.

Molecular Properties

Compound Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
PubChem CID111903023
Molecular FormulaC22H27F2N3O
Molecular Weight387.47 g/mol
Exact Mass387.21
IUPAC Name2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine
SMILESCCN/C(=N\Cc1cc(F)ccc1F)NCC1(c2ccccc2)CCOCC1
InChIInChI=1S/C22H27F2N3O/c1-2-25-21(26-15-17-14-19(23)8-9-20(17)24)27-16-22(10-12-28-13-11-22)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3,(H2,25,26,27)
InChIKeyZYCYEIBPKKATMU-UHFFFAOYSA-N
XLogP3.77
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.47
LogP ≤ 53.77
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-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111902565
1-ethyl-2-[(2-fluorophenyl)methyl]-3-[(4-phenyloxan-4-yl)methyl]guanidine
CID 111266997
1-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-2-[(2,5-difluorophenyl)methyl]-3-ethylguanidine
CID 111903099
1-ethyl-2-[(4-fluorophenyl)methyl]-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine
CID 111230903
2-[(2,4-dimethoxyphenyl)methyl]-1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]guanidine;hydroiodide
CID 111879218
1-ethyl-3-[(4-phenyloxan-4-yl)methyl]-2-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]guanidine
CID 111850688
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(5-methylthiophen-2-yl)methyl]guanidine
CID 111898451
1-ethyl-3-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-2-[(3-methylthiophen-2-yl)methyl]guanidine;hydroiodide
CID 111893044
1-[[4-(dimethylamino)oxan-4-yl]methyl]-3-ethyl-2-[(2-fluorophenyl)methyl]guanidine
CID 111783643
1-ethyl-3-[[4-(4-fluorophenyl)oxan-4-yl]methyl]-2-[(3-propan-2-yl-1,2-oxazol-5-yl)methyl]guanidine
CID 111584350
1-[[4-(4-ethoxyphenyl)oxan-4-yl]methyl]-3-ethyl-2-[(4-fluorophenyl)methyl]guanidine;hydroiodide
CID 111232098
1-ethyl-2-(2-methoxy-2-methylpropyl)-3-[(4-phenyloxan-4-yl)methyl]guanidine;hydroiodide
CID 111608400

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The IUPAC name of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine (CID 111903023) is 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine.
What is the SMILES notation for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The canonical SMILES for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine is CCN/C(=N\Cc1cc(F)ccc1F)NCC1(c2ccccc2)CCOCC1.
What is the InChIKey of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
The InChIKey is ZYCYEIBPKKATMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O/c1-2-25-21(26-15-17-14-19(23)8-9-20(17)24)27-16-22(10-12-28-13-11-22)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15-16H2,1H3,(H2,25,26,27).
What are the key properties of 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine?
2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine has a molecular weight of 387.47 g/mol, XLogP of 3.77, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-difluorophenyl)methyl]-1-ethyl-3-[(4-phenyloxan-4-yl)methyl]guanidine is sourced from PubChem (CID 111903023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).