ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate

C19H27N3O3 — CID 135543619

IUPACethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate
SMILESCCO/C=N/c1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C19H27N3O3/c1-8-24-11-20-17-21-16(25-22-17)12-9-13(18(2,3)4)15(23)14(10-12)19(5,6)7/h9-11,23H,8H2,1-7H3/b20-11+
InChIKeyGYMFCQFZKCGSMJ-RGVLZGJSSA-N
MW345.44 g/mol
LogP4.73
Rot. Bonds4

About ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate

ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate (PubChem CID 135543619) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate
PubChem CID135543619
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Nameethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate
SMILESCCO/C=N/c1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1
InChIInChI=1S/C19H27N3O3/c1-8-24-11-20-17-21-16(25-22-17)12-9-13(18(2,3)4)15(23)14(10-12)19(5,6)7/h9-11,23H,8H2,1-7H3/b20-11+
InChIKeyGYMFCQFZKCGSMJ-RGVLZGJSSA-N
XLogP4.73
TPSA80.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2,6-Di-tert-butyl-4-(3-methyl-[1,2,4]oxadiazol-5-yl)-phenol
CID 135449128
2,6-Di-tert-butyl-4-(3-chloromethyl-[1,2,4]oxadiazol-5-yl)-phenol
CID 135499967
2,6-Ditert-butyl-4-[3-[(dimethylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol;hydrochloride
CID 136179539
4-(3-Amino-[1,2,4]oxadiazol-5-yl)-2,6-di-tert-butyl-phenol
CID 135400958
N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]formamide
CID 135464135
2,6-Bis(1,1-dimethylethyl)-4-[3-[(methylamino)methyl]-1,2,4-oxadiazol-5-yl]phenol
CID 135474336
2,6-Bis(1,1-dimethylethyl)-4-[3-(1-pyrrolidinylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 135492550
4-[3-(Dimethylamino)-1,2,4-oxadiazol-5-yl]-2,6-bis(1,1-dimethylethyl)phenol
CID 135524538
4-(3-Methyl-1,2,4-oxadiazol-5-yl)phenol
CID 3692407
4-(3-Propyl-1,2,4-oxadiazol-5-yl)phenol
CID 808386
N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]acetamide
CID 135525237
2,6-Di-tert-butyl-4-(3-dimethylaminomethyl-[1,2,4]oxadiazol-5-yl)-phenol; hydrochloride
CID 135492488

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate (CID 135543619) is ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate is CCO/C=N/c1noc(-c2cc(C(C)(C)C)c(O)c(C(C)(C)C)c2)n1.
What is the InChIKey of ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate?
The InChIKey is GYMFCQFZKCGSMJ-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-8-24-11-20-17-21-16(25-22-17)12-9-13(18(2,3)4)15(23)14(10-12)19(5,6)7/h9-11,23H,8H2,1-7H3/b20-11+.
What are the key properties of ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate?
ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate has a molecular weight of 345.44 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[5-(3,5-ditert-butyl-4-hydroxyphenyl)-1,2,4-oxadiazol-3-yl]methanimidate is sourced from PubChem (CID 135543619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).