methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate

C20H20FN3O3 — CID 46358776

IUPACmethyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)noc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H20FN3O3/c1-24(2)16-10-4-13(5-11-16)12-22-19-17(20(25)26-3)18(23-27-19)14-6-8-15(21)9-7-14/h4-11,22H,12H2,1-3H3
InChIKeyKZAVMRVRVNDZPL-UHFFFAOYSA-N
MW369.40 g/mol
LogP3.95
Rot. Bonds6

About methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate

methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate (PubChem CID 46358776) has the molecular formula C20H20FN3O3 and a molecular weight of 369.40 g/mol. Its IUPAC name is methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate
PubChem CID46358776
Molecular FormulaC20H20FN3O3
Molecular Weight369.40 g/mol
Exact Mass369.15
IUPAC Namemethyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate
SMILESCOC(=O)c1c(-c2ccc(F)cc2)noc1NCc1ccc(N(C)C)cc1
InChIInChI=1S/C20H20FN3O3/c1-24(2)16-10-4-13(5-11-16)12-22-19-17(20(25)26-3)18(23-27-19)14-6-8-15(21)9-7-14/h4-11,22H,12H2,1-3H3
InChIKeyKZAVMRVRVNDZPL-UHFFFAOYSA-N
XLogP3.95
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.40
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(4-fluorophenyl)-5-[(4-fluorophenyl)methylamino]-1,2-oxazole-4-carboxylate
CID 22581820
methyl 5-[(2-chlorophenyl)methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 53022232
methyl 5-(1,3-benzodioxol-5-ylmethylamino)-3-(4-chlorophenyl)-1,2-oxazole-4-carboxylate
CID 46358766
N-[[4-(dimethylamino)phenyl]methyl]-6-(4-fluorophenyl)-3-methyl-[1,2]oxazolo[5,4-b]pyridine-4-carboxamide
CID 35830253
methyl 5-[(2,4-dimethoxyphenyl)methylamino]-3-(3-fluorophenyl)-1,2-oxazole-4-carboxylate
CID 53022317
methyl 4-[3-[[4-(dimethylamino)phenyl]methylamino]imidazo[1,2-a]pyridin-2-yl]benzoate
CID 11003904
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-fluorophenoxy)acetamide
CID 9012519
N-[4-(dimethylamino)phenyl]-5-[(4-fluorophenyl)methylamino]pyridine-2-carboxamide
CID 109189803
methyl 4-[3-(4-fluorophenyl)-5-(methoxymethyl)-1,2-oxazole-4-carbonyl]-1H-pyrrole-2-carboxylate
CID 68862151
N-benzyl-3-(4-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxamide
CID 50805807
N-[[4-(dimethylamino)phenyl]methyl]-2-[[3-(3-fluorophenyl)-6-methyl-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]oxy]acetamide
CID 53107968
N-[4-(dimethylamino)phenyl]-6-[(4-fluorophenyl)methylamino]pyridine-3-carboxamide
CID 109156661

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate?
The IUPAC name of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate (CID 46358776) is methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate.
What is the SMILES notation for methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate?
The canonical SMILES for methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate is COC(=O)c1c(-c2ccc(F)cc2)noc1NCc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate?
The InChIKey is KZAVMRVRVNDZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN3O3/c1-24(2)16-10-4-13(5-11-16)12-22-19-17(20(25)26-3)18(23-27-19)14-6-8-15(21)9-7-14/h4-11,22H,12H2,1-3H3.
What are the key properties of methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate?
methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate has a molecular weight of 369.40 g/mol, XLogP of 3.95, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[4-(dimethylamino)phenyl]methylamino]-3-(4-fluorophenyl)-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 46358776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).