1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate

C84H86N8O10 — CID 161147976

About 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate

1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate (PubChem CID 161147976) has the molecular formula C84H86N8O10 and a molecular weight of 1367.66 g/mol. Its IUPAC name is 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate.

Molecular Properties

• Compound Name: 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate
• PubChem CID: 161147976
• Molecular Formula: C84H86N8O10
• Molecular Weight: 1367.66 g/mol
• Exact Mass: 1366.65
• IUPAC Name: 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate
• SMILES: CCc1ccccc1-c1ccc(-c2nc(-c3cccc(CNCC(C)=O)c3)no2)cc1COC.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)OC)c3)co2)ccc1-c1ccccc1C.COc1cc(-c2nc(-c3cccc(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C
• InChI: InChI=1S/C29H30N2O4.C28H29N3O3.C27H27N3O3/c1-20-7-4-5-10-25(20)26-12-11-23(16-24(26)18-33-2)29-31-27(19-35-29)22-9-6-8-21(15-22)17-30-14-13-28(32)34-3;1-4-21-9-5-6-11-25(21)26-13-12-23(15-24(26)18-33-3)28-30-27(31-34-28)22-10-7-8-20(14-22)17-29-16-19(2)32;1-18-8-5-6-11-23(18)24-13-12-22(15-25(24)32-4)27-28-26(29-33-27)21-10-7-9-20(14-21)17-30(3)16-19(2)31/h4-12,15-16,19,30H,13-14,17-18H2,1-3H3;5-15,29H,4,16-18H2,1-3H3;5-15H,16-17H2,1-4H3
• InChIKey: UOHMIEWNPXOOEW-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 219.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 28
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1367.66
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate?

The IUPAC name of 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate (CID 161147976) is 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate.

What is the SMILES notation for 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate?

The canonical SMILES for 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate is CCc1ccccc1-c1ccc(-c2nc(-c3cccc(CNCC(C)=O)c3)no2)cc1COC.COCc1cc(-c2nc(-c3cccc(CNCCC(=O)OC)c3)co2)ccc1-c1ccccc1C.COc1cc(-c2nc(-c3cccc(CN(C)CC(C)=O)c3)no2)ccc1-c1ccccc1C.

What is the InChIKey of 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate?

The InChIKey is UOHMIEWNPXOOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O4.C28H29N3O3.C27H27N3O3/c1-20-7-4-5-10-25(20)26-12-11-23(16-24(26)18-33-2)29-31-27(19-35-29)22-9-6-8-21(15-22)17-30-14-13-28(32)34-3;1-4-21-9-5-6-11-25(21)26-13-12-23(15-24(26)18-33-3)28-30-27(31-34-28)22-10-7-8-20(14-22)17-29-16-19(2)32;1-18-8-5-6-11-23(18)24-13-12-22(15-25(24)32-4)27-28-26(29-33-27)21-10-7-9-20(14-21)17-30(3)16-19(2)31/h4-12,15-16,19,30H,13-14,17-18H2,1-3H3;5-15,29H,4,16-18H2,1-3H3;5-15H,16-17H2,1-4H3.

What are the key properties of 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate?

1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate has a molecular weight of 1367.66 g/mol, XLogP of 16.65, 28 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[5-[4-(2-ethylphenyl)-3-(methoxymethyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methylamino]propan-2-one;1-[[3-[5-[3-methoxy-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl-methylamino]propan-2-one;methyl 3-[[3-[2-[3-(methoxymethyl)-4-(2-methylphenyl)phenyl]-1,3-oxazol-4-yl]phenyl]methylamino]propanoate is sourced from PubChem (CID 161147976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).