2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine

C22H25FN4O2 — CID 18693359

IUPAC2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CO
InChIInChI=1S/C22H25FN4O2/c1-14(16-9-10-17(19(23)11-16)15-7-5-4-6-8-15)21-18(13-28)20(26-29-21)12-25-22(24)27(2)3/h4-11,14,28H,12-13H2,1-3H3,(H2,24,25)
InChIKeyXUIRLHVZGNRYKN-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.50
Rot. Bonds6

About 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine

2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine (PubChem CID 18693359) has the molecular formula C22H25FN4O2 and a molecular weight of 396.47 g/mol. Its IUPAC name is 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine
PubChem CID18693359
Molecular FormulaC22H25FN4O2
Molecular Weight396.47 g/mol
Exact Mass396.20
IUPAC Name2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CO
InChIInChI=1S/C22H25FN4O2/c1-14(16-9-10-17(19(23)11-16)15-7-5-4-6-8-15)21-18(13-28)20(26-29-21)12-25-22(24)27(2)3/h4-11,14,28H,12-13H2,1-3H3,(H2,24,25)
InChIKeyXUIRLHVZGNRYKN-UHFFFAOYSA-N
XLogP3.50
TPSA87.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine?
The IUPAC name of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine (CID 18693359) is 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine.
What is the SMILES notation for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine?
The canonical SMILES for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine is CC(c1ccc(-c2ccccc2)c(F)c1)c1onc(C/N=C(\N)N(C)C)c1CO.
What is the InChIKey of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine?
The InChIKey is XUIRLHVZGNRYKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O2/c1-14(16-9-10-17(19(23)11-16)15-7-5-4-6-8-15)21-18(13-28)20(26-29-21)12-25-22(24)27(2)3/h4-11,14,28H,12-13H2,1-3H3,(H2,24,25).
What are the key properties of 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine?
2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine has a molecular weight of 396.47 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).