ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate

C25H29N3O3 — CID 143929411

About ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate

ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate (PubChem CID 143929411) has the molecular formula C25H29N3O3 and a molecular weight of 419.53 g/mol. Its IUPAC name is ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate.

Molecular Properties

• Compound Name: ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate
• PubChem CID: 143929411
• Molecular Formula: C25H29N3O3
• Molecular Weight: 419.53 g/mol
• Exact Mass: 419.22
• IUPAC Name: ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate
• SMILES: [H]/N=C(\O/C(C)=N/[H])c1ccc([C@H](C)N2CC[C@](CC(=C)C)(c3ccccc3)OC2=O)cc1
• InChI: InChI=1S/C25H29N3O3/c1-17(2)16-25(22-8-6-5-7-9-22)14-15-28(24(29)31-25)18(3)20-10-12-21(13-11-20)23(27)30-19(4)26/h5-13,18,26-27H,1,14-16H2,2-4H3/b26-19+,27-23-/t18-,25-/m0/s1
• InChIKey: DKFOTGGIWBCPDF-UKAOCHFBSA-N
• XLogP: 5.79
• TPSA: 86.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	419.53
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate?

The IUPAC name of ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate (CID 143929411) is ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate.

What is the SMILES notation for ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate?

The canonical SMILES for ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate is [H]/N=C(\O/C(C)=N/[H])c1ccc([C@H](C)N2CC[C@](CC(=C)C)(c3ccccc3)OC2=O)cc1.

What is the InChIKey of ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate?

The InChIKey is DKFOTGGIWBCPDF-UKAOCHFBSA-N. The full InChI is InChI=1S/C25H29N3O3/c1-17(2)16-25(22-8-6-5-7-9-22)14-15-28(24(29)31-25)18(3)20-10-12-21(13-11-20)23(27)30-19(4)26/h5-13,18,26-27H,1,14-16H2,2-4H3/b26-19+,27-23-/t18-,25-/m0/s1.

What are the key properties of ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate?

ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate has a molecular weight of 419.53 g/mol, XLogP of 5.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethanimidoyl 4-[(1S)-1-[(6R)-6-(2-methylprop-2-enyl)-2-oxo-6-phenyl-1,3-oxazinan-3-yl]ethyl]benzenecarboximidate is sourced from PubChem (CID 143929411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).