(3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine

C23H27FN6O — CID 18693483

IUPAC(3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2F)cc1)c1cc(/N=C(\N=C(/N)N(C)C)N(C)C)on1
InChIInChI=1S/C23H27FN6O/c1-15(16-10-12-17(13-11-16)18-8-6-7-9-19(18)24)20-14-21(31-28-20)26-23(30(4)5)27-22(25)29(2)3/h6-15H,1-5H3,(H2,25,26,27)
InChIKeyYRXREKZZQSQMIH-UHFFFAOYSA-N
MW422.51 g/mol
LogP4.06
Rot. Bonds4

About (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine

(3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine (PubChem CID 18693483) has the molecular formula C23H27FN6O and a molecular weight of 422.51 g/mol. Its IUPAC name is (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine.

Molecular Properties

Compound Name(3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
PubChem CID18693483
Molecular FormulaC23H27FN6O
Molecular Weight422.51 g/mol
Exact Mass422.22
IUPAC Name(3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
SMILESCC(c1ccc(-c2ccccc2F)cc1)c1cc(/N=C(\N=C(/N)N(C)C)N(C)C)on1
InChIInChI=1S/C23H27FN6O/c1-15(16-10-12-17(13-11-16)18-8-6-7-9-19(18)24)20-14-21(31-28-20)26-23(30(4)5)27-22(25)29(2)3/h6-15H,1-5H3,(H2,25,26,27)
InChIKeyYRXREKZZQSQMIH-UHFFFAOYSA-N
XLogP4.06
TPSA83.25 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.06
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

N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]thiomorpholine-4-carboximidamide
CID 54404143
4-acetyl-N'-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]piperazine-1-carboximidamide
CID 54259435
N'-[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]-2,6-dimethylmorpholine-4-carboximidamide
CID 87954185
1-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-2-(2-morpholin-4-ylethyl)guanidine
CID 18693703
N'-[3-[1-[3-fluoro-4-(4-hydroxyphenyl)phenyl]ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide;hydrochloride
CID 18693773
N'-[3-[1-(4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 54149386
N'-[3-[2-[4-(2-fluorophenyl)phenyl]propyl]-1,2-oxazol-5-yl]morpholine-4-carboximidamide
CID 70081652
2-[3-[(3-fluoro-4-phenylphenyl)methyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
CID 54468409
2-[3-[2-(3-fluoro-4-phenylphenyl)propan-2-yl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
CID 54508706
2-[[amino-[[3-[1-(3-fluoro-4-phenylphenyl)ethyl]-1,2-oxazol-5-yl]amino]methylidene]amino]acetic acid
CID 18693459
2-[3-[1-(3-fluoro-4-phenylphenyl)cyclopropyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine
CID 18693543
2-[[5-[1-(3-fluoro-4-phenylphenyl)ethyl]-4-(hydroxymethyl)-1,2-oxazol-3-yl]methyl]-1,1-dimethylguanidine
CID 18693359

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The IUPAC name of (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine (CID 18693483) is (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine.
What is the SMILES notation for (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The canonical SMILES for (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine is CC(c1ccc(-c2ccccc2F)cc1)c1cc(/N=C(\N=C(/N)N(C)C)N(C)C)on1.
What is the InChIKey of (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
The InChIKey is YRXREKZZQSQMIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN6O/c1-15(16-10-12-17(13-11-16)18-8-6-7-9-19(18)24)20-14-21(31-28-20)26-23(30(4)5)27-22(25)29(2)3/h6-15H,1-5H3,(H2,25,26,27).
What are the key properties of (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine?
(3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine has a molecular weight of 422.51 g/mol, XLogP of 4.06, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[amino(dimethylamino)methylidene]-2-[3-[1-[4-(2-fluorophenyl)phenyl]ethyl]-1,2-oxazol-5-yl]-1,1-dimethylguanidine is sourced from PubChem (CID 18693483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).