(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide

C18H20N4O2 — CID 123330452

IUPAC(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide
SMILES[C-]#[N+]/C(=N/Nc1cc(C)ccc1C)C(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C18H20N4O2/c1-11-7-8-12(2)13(9-11)20-21-17(19-6)16(23)14-10-15(24-22-14)18(3,4)5/h7-10,20H,1-5H3/b21-17+
InChIKeyZYSXNOOWLFFNQA-HEHNFIMWSA-N
MW324.38 g/mol
LogP4.12
Rot. Bonds4

About (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide

(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide (PubChem CID 123330452) has the molecular formula C18H20N4O2 and a molecular weight of 324.38 g/mol. Its IUPAC name is (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide.

Molecular Properties

Compound Name(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide
PubChem CID123330452
Molecular FormulaC18H20N4O2
Molecular Weight324.38 g/mol
Exact Mass324.16
IUPAC Name(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide
SMILES[C-]#[N+]/C(=N/Nc1cc(C)ccc1C)C(=O)c1cc(C(C)(C)C)on1
InChIInChI=1S/C18H20N4O2/c1-11-7-8-12(2)13(9-11)20-21-17(19-6)16(23)14-10-15(24-22-14)18(3,4)5/h7-10,20H,1-5H3/b21-17+
InChIKeyZYSXNOOWLFFNQA-HEHNFIMWSA-N
XLogP4.12
TPSA71.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 78155274
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2-hydroxy-5-methylphenyl)urea
CID 108812308
1-(5-tert-butyl-1,2-oxazol-3-yl)butan-1-one
CID 157374437
5-tert-butyl-3-prop-1-en-2-yl-1,2-oxazole
CID 91419282
tert-butyl N-(2,5-dimethylphenyl)carbamate
CID 4935481
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
CID 2744918
N-tert-butyl-2-(2,5-dimethylanilino)-6-methylpyrimidine-4-carboxamide
CID 109332746
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-(2,3-dimethylphenyl)urea
CID 17378544
5-tert-butyl-N'-(4-chlorobenzoyl)-1,2-oxazole-3-carbohydrazide
CID 2744591
N-tert-butyl-N'-(2,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108965970
3-(2,5-dimethylanilino)-2,2-dimethyl-3-oxopropanoic acid
CID 82821167
N-(2,5-dimethylphenyl)-6-(ethylamino)pyridine-2-carboxamide
CID 62239617

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide?
The IUPAC name of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide (CID 123330452) is (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide.
What is the SMILES notation for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide?
The canonical SMILES for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide is [C-]#[N+]/C(=N/Nc1cc(C)ccc1C)C(=O)c1cc(C(C)(C)C)on1.
What is the InChIKey of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide?
The InChIKey is ZYSXNOOWLFFNQA-HEHNFIMWSA-N. The full InChI is InChI=1S/C18H20N4O2/c1-11-7-8-12(2)13(9-11)20-21-17(19-6)16(23)14-10-15(24-22-14)18(3,4)5/h7-10,20H,1-5H3/b21-17+.
What are the key properties of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide?
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide has a molecular weight of 324.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,5-dimethylanilino)-2-oxoethanimidoyl isocyanide is sourced from PubChem (CID 123330452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).