(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide

C17H18N4O3 — CID 71712071

IUPAC(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
SMILESCC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(CO)c2)no1
InChIInChI=1S/C17H18N4O3/c1-17(2,3)15-8-13(21-24-15)16(23)14(9-18)20-19-12-6-4-5-11(7-12)10-22/h4-8,19,22H,10H2,1-3H3/b20-14+
InChIKeyOXUBSHQEGVNUCS-XSFVSMFZSA-N
MW326.36 g/mol
LogP2.64
Rot. Bonds5

About (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide

(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide (PubChem CID 71712071) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
PubChem CID71712071
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide
SMILESCC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(CO)c2)no1
InChIInChI=1S/C17H18N4O3/c1-17(2,3)15-8-13(21-24-15)16(23)14(9-18)20-19-12-6-4-5-11(7-12)10-22/h4-8,19,22H,10H2,1-3H3/b20-14+
InChIKeyOXUBSHQEGVNUCS-XSFVSMFZSA-N
XLogP2.64
TPSA111.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-methylanilino)-2-oxoethanimidoyl cyanide
CID 71711932
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)-N-[3-(hydroxymethyl)anilino]-2-(1-methylindol-3-yl)-2-oxoethanimidoyl cyanide
CID 138490210
N-(3-chloroanilino)-2-(furan-2-yl)-2-oxoethanimidoyl cyanide
CID 2804250
(1E)-N-(4-bromoanilino)-2-(5-tert-butyl-1,2-oxazol-3-yl)-2-oxoethanimidoyl isocyanide
CID 123237996
methyl 2-[3-[(2Z)-2-(2-amino-1-cyano-2-iminoethylidene)hydrazinyl]phenyl]acetate
CID 172976197
2-[3-[[(5-tert-butyl-1,2-oxazole-3-carbonyl)amino]methyl]phenoxy]acetic acid
CID 119246431
methyl 2-[3-[2-(dicyanomethylidene)hydrazinyl]phenyl]acetate
CID 169337886
(1E)-2-(4-chlorophenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 5410446
2-bromo-N-[3-(hydroxymethyl)phenyl]-2-methylpropanamide
CID 82110089
(1Z)-2-(4-methoxyphenyl)-N-(3-methylanilino)-2-oxoethanimidoyl cyanide
CID 6537844

Frequently Asked Questions

What is the IUPAC name of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide?
The IUPAC name of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide (CID 71712071) is (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide?
The canonical SMILES for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide is CC(C)(C)c1cc(C(=O)/C(C#N)=N/Nc2cccc(CO)c2)no1.
What is the InChIKey of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide?
The InChIKey is OXUBSHQEGVNUCS-XSFVSMFZSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-17(2,3)15-8-13(21-24-15)16(23)14(9-18)20-19-12-6-4-5-11(7-12)10-22/h4-8,19,22H,10H2,1-3H3/b20-14+.
What are the key properties of (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide?
(1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide has a molecular weight of 326.36 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-(5-tert-butyl-1,2-oxazol-3-yl)-N-[3-(hydroxymethyl)anilino]-2-oxoethanimidoyl cyanide is sourced from PubChem (CID 71712071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).