N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine
C76H107N11O6 — CID 159918999
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine
SMILESCC(C)c1cc(CNC23CC4CC(CC(C4)C2)C3)no1.CCCc1nc(CNC23CC4CC(CC(C4)C2)C3)no1.CCc1ccc(Cc2nc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1OC.COc1ccccc1-c1noc(CNC23CC4CC(CC(C4)C2)C3)n1
InChIInChI=1S/C23H31N3O2.C20H25N3O2.C17H26N2O.C16H25N3O/c1-3-19-5-4-15(9-20(19)27-2)10-22-25-21(26-28-22)14-24-23-11-16-6-17(12-23)8-18(7-16)13-23;1-24-17-5-3-2-4-16(17)19-22-18(25-23-19)12-21-20-9-13-6-14(10-20)8-15(7-13)11-20;1-11(2)16-6-15(19-20-16)10-18-17-7-12-3-13(8-17)5-14(4-12)9-17;1-2-3-15-18-14(19-20-15)10-17-16-7-11-4-12(8-16)6-13(5-11)9-16/h4-5,9,16-18,24H,3,6-8,10-14H2,1-2H3;2-5,13-15,21H,6-12H2,1H3;6,11-14,18H,3-5,7-10H2,1-2H3;11-13,17H,2-10H2,1H3
InChIKeyNYDTWIGCCXXECZ-UHFFFAOYSA-N
MW1270.76 g/mol
LogP15.03
Rot. Bonds21
About N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine
N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine (PubChem CID 159918999) has the molecular formula C76H107N11O6 and a molecular weight of 1270.76 g/mol. Its IUPAC name is N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine.
Molecular Properties
| Compound Name | N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine |
|---|---|
| PubChem CID | 159918999 |
| Molecular Formula | C76H107N11O6 |
| Molecular Weight | 1270.76 g/mol |
| Exact Mass | 1269.84 |
| IUPAC Name | N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine |
| SMILES | CC(C)c1cc(CNC23CC4CC(CC(C4)C2)C3)no1.CCCc1nc(CNC23CC4CC(CC(C4)C2)C3)no1.CCc1ccc(Cc2nc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1OC.COc1ccccc1-c1noc(CNC23CC4CC(CC(C4)C2)C3)n1 |
| InChI | InChI=1S/C23H31N3O2.C20H25N3O2.C17H26N2O.C16H25N3O/c1-3-19-5-4-15(9-20(19)27-2)10-22-25-21(26-28-22)14-24-23-11-16-6-17(12-23)8-18(7-16)13-23;1-24-17-5-3-2-4-16(17)19-22-18(25-23-19)12-21-20-9-13-6-14(10-20)8-15(7-13)11-20;1-11(2)16-6-15(19-20-16)10-18-17-7-12-3-13(8-17)5-14(4-12)9-17;1-2-3-15-18-14(19-20-15)10-17-16-7-11-4-12(8-16)6-13(5-11)9-16/h4-5,9,16-18,24H,3,6-8,10-14H2,1-2H3;2-5,13-15,21H,6-12H2,1H3;6,11-14,18H,3-5,7-10H2,1-2H3;11-13,17H,2-10H2,1H3 |
| InChIKey | NYDTWIGCCXXECZ-UHFFFAOYSA-N |
| XLogP | 15.03 |
| TPSA | 209.37 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 17 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 93 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1270.76 |
| LogP ≤ 5 | 15.03 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 17 |
Frequently Asked Questions
What is the IUPAC name of N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine?
The IUPAC name of N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine (CID 159918999) is N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine?
The canonical SMILES for N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine is CC(C)c1cc(CNC23CC4CC(CC(C4)C2)C3)no1.CCCc1nc(CNC23CC4CC(CC(C4)C2)C3)no1.CCc1ccc(Cc2nc(CNC34CC5CC(CC(C5)C3)C4)no2)cc1OC.COc1ccccc1-c1noc(CNC23CC4CC(CC(C4)C2)C3)n1.
What is the InChIKey of N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine?
The InChIKey is NYDTWIGCCXXECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O2.C20H25N3O2.C17H26N2O.C16H25N3O/c1-3-19-5-4-15(9-20(19)27-2)10-22-25-21(26-28-22)14-24-23-11-16-6-17(12-23)8-18(7-16)13-23;1-24-17-5-3-2-4-16(17)19-22-18(25-23-19)12-21-20-9-13-6-14(10-20)8-15(7-13)11-20;1-11(2)16-6-15(19-20-16)10-18-17-7-12-3-13(8-17)5-14(4-12)9-17;1-2-3-15-18-14(19-20-15)10-17-16-7-11-4-12(8-16)6-13(5-11)9-16/h4-5,9,16-18,24H,3,6-8,10-14H2,1-2H3;2-5,13-15,21H,6-12H2,1H3;6,11-14,18H,3-5,7-10H2,1-2H3;11-13,17H,2-10H2,1H3.
What are the key properties of N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine?
N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine has a molecular weight of 1270.76 g/mol, XLogP of 15.03, 21 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-ethyl-3-methoxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]methyl]adamantan-1-amine;N-[[3-(2-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]adamantan-1-amine;N-[(5-propan-2-yl-1,2-oxazol-3-yl)methyl]adamantan-1-amine;N-[(5-propyl-1,2,4-oxadiazol-3-yl)methyl]adamantan-1-amine is sourced from PubChem (CID 159918999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 159918999 — identifiers, structure, computed properties (public domain)
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