2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol

C19H29N3O2 — CID 135492488

IUPAC2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCN(C)Cc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C19H29N3O2/c1-18(2,3)13-9-12(10-14(16(13)23)19(4,5)6)17-20-15(21-24-17)11-22(7)8/h9-10,23H,11H2,1-8H3
InChIKeyAQQOQXWWIMISOA-UHFFFAOYSA-N
MW331.46 g/mol
LogP4.10
Rot. Bonds3

About 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol

2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol (PubChem CID 135492488) has the molecular formula C19H29N3O2 and a molecular weight of 331.46 g/mol. Its IUPAC name is 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol.

Molecular Properties

Compound Name2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
PubChem CID135492488
Molecular FormulaC19H29N3O2
Molecular Weight331.46 g/mol
Exact Mass331.23
IUPAC Name2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
SMILESCN(C)Cc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C19H29N3O2/c1-18(2,3)13-9-12(10-14(16(13)23)19(4,5)6)17-20-15(21-24-17)11-22(7)8/h9-10,23H,11H2,1-8H3
InChIKeyAQQOQXWWIMISOA-UHFFFAOYSA-N
XLogP4.10
TPSA62.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.46
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The IUPAC name of 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol (CID 135492488) is 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol.
What is the SMILES notation for 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The canonical SMILES for 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol is CN(C)Cc1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol?
The InChIKey is AQQOQXWWIMISOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O2/c1-18(2,3)13-9-12(10-14(16(13)23)19(4,5)6)17-20-15(21-24-17)11-22(7)8/h9-10,23H,11H2,1-8H3.
What are the key properties of 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol?
2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol has a molecular weight of 331.46 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol is sourced from PubChem (CID 135492488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).