1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine

C22H25FN4O — CID 18693471

IUPAC1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine
SMILESCCN(CC)/C(N)=N/c1cc(C(C)c2ccc(-c3ccccc3F)cc2)no1
InChIInChI=1S/C22H25FN4O/c1-4-27(5-2)22(24)25-21-14-20(26-28-21)15(3)16-10-12-17(13-11-16)18-8-6-7-9-19(18)23/h6-15H,4-5H2,1-3H3,(H2,24,25)
InChIKeyXFJYGHBLLIPVOW-UHFFFAOYSA-N
MW380.47 g/mol
LogP4.92
Rot. Bonds6

About 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine

1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine (PubChem CID 18693471) has the molecular formula C22H25FN4O and a molecular weight of 380.47 g/mol. Its IUPAC name is 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine.

Molecular Properties

Compound Name1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine
PubChem CID18693471
Molecular FormulaC22H25FN4O
Molecular Weight380.47 g/mol
Exact Mass380.20
IUPAC Name1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine
SMILESCCN(CC)/C(N)=N/c1cc(C(C)c2ccc(-c3ccccc3F)cc2)no1
InChIInChI=1S/C22H25FN4O/c1-4-27(5-2)22(24)25-21-14-20(26-28-21)15(3)16-10-12-17(13-11-16)18-8-6-7-9-19(18)23/h6-15H,4-5H2,1-3H3,(H2,24,25)
InChIKeyXFJYGHBLLIPVOW-UHFFFAOYSA-N
XLogP4.92
TPSA67.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.47
LogP ≤ 54.92
H-Bond Donors ≤ 51
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

Rimacalib
CID 9800765
SMP 114; N-[3-[(1S)-1-(2-Fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolyl]-4-morpholinecarboximidamide
CID 40486337
3-[3-(4-Fluorophenyl)-4-oxo-4H,5H-[1,2]oxazolo[5,4-D]pyrimidin-5-YL]-N-[2-(4-methylphenyl)ethyl]propanamide
CID 45106659
N-(N'-benzylcarbamimidoyl)-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 71450033
3-[3-(3-fluorophenyl)-4-oxoisoxazolo[5,4-d]pyrimidin-5(4H)-yl]-N-(4-methylbenzyl)propanamide
CID 46279862
(R)-3-[1-(2-Fluoro-biphenyl-4-yl)-ethyl]-isoxazol-5-ylamine
CID 9925762
CID 10157465
CID 10157465
3-[(1S)-1-(2-Fluoro[1,1'-biphenyl]-4-yl)ethyl]-5-isoxazolamine
CID 11219783
5-Amino-3-(1-(2-fluoro-4-biphenylyl)ethyl)isoxazole
CID 15676028
3-[1-(2-Fluoro-biphenyl-4-yl)-ethyl]-isoxazol-5-yl-thiourea
CID 15676038
{3-[1-(2-Fluoro-biphenyl-4-yl)-ethyl]-isoxazol-5-yl}-methyl-amine
CID 15676040
N-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-3-yl]methyl]-4,5-dihydro-1H-imidazol-2-amine
CID 18693326

Frequently Asked Questions

What is the IUPAC name of 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine?
The IUPAC name of 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine (CID 18693471) is 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine.
What is the SMILES notation for 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine?
The canonical SMILES for 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine is CCN(CC)/C(N)=N/c1cc(C(C)c2ccc(-c3ccccc3F)cc2)no1.
What is the InChIKey of 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine?
The InChIKey is XFJYGHBLLIPVOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O/c1-4-27(5-2)22(24)25-21-14-20(26-28-21)15(3)16-10-12-17(13-11-16)18-8-6-7-9-19(18)23/h6-15H,4-5H2,1-3H3,(H2,24,25).
What are the key properties of 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine?
1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine has a molecular weight of 380.47 g/mol, XLogP of 4.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-diethyl-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]guanidine is sourced from PubChem (CID 18693471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).