tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate

C30H33N3O3 — CID 66678352

IUPACtert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)cc1C
InChIInChI=1S/C30H33N3O3/c1-20-10-7-8-13-25(20)26-15-14-24(16-21(26)2)29-31-28(32-36-29)23-12-9-11-22(17-23)18-33(6)19-27(34)35-30(3,4)5/h7-17H,18-19H2,1-6H3
InChIKeyLQJPFKNWFKVNJN-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.46
Rot. Bonds7

About tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate

tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate (PubChem CID 66678352) has the molecular formula C30H33N3O3 and a molecular weight of 483.61 g/mol. Its IUPAC name is tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
PubChem CID66678352
Molecular FormulaC30H33N3O3
Molecular Weight483.61 g/mol
Exact Mass483.25
IUPAC Nametert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate
SMILESCc1ccccc1-c1ccc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)cc1C
InChIInChI=1S/C30H33N3O3/c1-20-10-7-8-13-25(20)26-15-14-24(16-21(26)2)29-31-28(32-36-29)23-12-9-11-22(17-23)18-33(6)19-27(34)35-30(3,4)5/h7-17H,18-19H2,1-6H3
InChIKeyLQJPFKNWFKVNJN-UHFFFAOYSA-N
XLogP6.46
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
The IUPAC name of tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate (CID 66678352) is tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate is Cc1ccccc1-c1ccc(-c2nc(-c3cccc(CN(C)CC(=O)OC(C)(C)C)c3)no2)cc1C.
What is the InChIKey of tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
The InChIKey is LQJPFKNWFKVNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N3O3/c1-20-10-7-8-13-25(20)26-15-14-24(16-21(26)2)29-31-28(32-36-29)23-12-9-11-22(17-23)18-33(6)19-27(34)35-30(3,4)5/h7-17H,18-19H2,1-6H3.
What are the key properties of tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate?
tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate has a molecular weight of 483.61 g/mol, XLogP of 6.46, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[methyl-[[3-[5-[3-methyl-4-(2-methylphenyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]methyl]amino]acetate is sourced from PubChem (CID 66678352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).