(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide

C17H18N4O2 — CID 71711932

IUPAC(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
SMILESCc1cccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)c1
InChIInChI=1S/C17H18N4O2/c1-11-6-5-7-12(8-11)19-20-14(10-18)16(22)13-9-15(23-21-13)17(2,3)4/h5-9,19H,1-4H3/b20-14+
InChIKeyHUUSEJULQRAJKT-XSFVSMFZSA-N
MW310.36 g/mol
LogP3.45
Rot. Bonds4

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

(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide (PubChem CID 71711932) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
PubChem CID71711932
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
SMILESCc1cccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)c1
InChIInChI=1S/C17H18N4O2/c1-11-6-5-7-12(8-11)19-20-14(10-18)16(22)13-9-15(23-21-13)17(2,3)4/h5-9,19H,1-4H3/b20-14+
InChIKeyHUUSEJULQRAJKT-XSFVSMFZSA-N
XLogP3.45
TPSA91.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
CID 71712071
2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(2,3-dichloroanilino)-2-oxoethanimidoyl cyanide
CID 78155274
2-[(5-tert-butyl-1,2-oxazol-3-yl)amino]-N-(3-chloroanilino)-2-oxoethanimidoyl cyanide
CID 78155214
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
(1Z)-2-(4-methoxyphenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 6537844
ethyl (2Z)-2-cyano-2-[(3-methylphenyl)hydrazinylidene]acetate
CID 5359955
(E)-3-anilino-2-(5-tert-butyl-1,2-oxazole-3-carbonyl)prop-2-enenitrile
CID 2744918
(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide
CID 123237996
(1Z)-2-anilino-N-[[5-[(3-methylphenyl)carbamoyl]-1H-imidazol-4-yl]amino]-2-oxoethanimidoyl cyanide
CID 6860969
N-[3-chloro-5-(trifluoromethyl)anilino]-2-oxo-2-(5-phenyl-1,2-oxazol-3-yl)ethanimidoyl cyanide
CID 155045841
(2Z)-2-amino-2-[(3-methylphenyl)hydrazinylidene]acetic acid
CID 68518581
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-phenylurea
CID 2813558

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide (CID 71711932) is (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide is Cc1cccc(N/N=C(\C#N)C(=O)c2cc(C(C)(C)C)on2)c1.
What is the InChIKey of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide?
The InChIKey is HUUSEJULQRAJKT-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H18N4O2/c1-11-6-5-7-12(8-11)19-20-14(10-18)16(22)13-9-15(23-21-13)17(2,3)4/h5-9,19H,1-4H3/b20-14+.
What are the key properties of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide?
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide has a molecular weight of 310.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 71711932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).