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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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).