(1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide

C16H20N4O3 — CID 45123655

IUPAC(1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide
SMILESCCOc1ccc(N/N=C(\C#N)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H20N4O3/c1-2-22-13-7-5-12(6-8-13)19-20-15(10-17)16(21)18-11-14-4-3-9-23-14/h5-8,14,19H,2-4,9,11H2,1H3,(H,18,21)/b20-15+
InChIKeyLYZWUVGKOFDVGE-HMMYKYKNSA-N
MW316.36 g/mol
LogP1.67
Rot. Bonds7

About (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide

(1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide (PubChem CID 45123655) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide
PubChem CID45123655
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name(1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide
SMILESCCOc1ccc(N/N=C(\C#N)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C16H20N4O3/c1-2-22-13-7-5-12(6-8-13)19-20-15(10-17)16(21)18-11-14-4-3-9-23-14/h5-8,14,19H,2-4,9,11H2,1H3,(H,18,21)/b20-15+
InChIKeyLYZWUVGKOFDVGE-HMMYKYKNSA-N
XLogP1.67
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

4-ethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 2850672
2-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 54811659
1-(4-ethoxyphenyl)-3-(oxolan-2-ylmethyl)thiourea
CID 2913013
N-(oxolan-2-ylmethyl)-N'-(4-propoxyphenyl)oxamide
CID 2926686
ethyl (2E)-2-cyano-2-[(4-ethoxyphenyl)hydrazinylidene]acetate
CID 5406081
4-(4-ethoxyphenyl)-N-(oxolan-2-ylmethyl)piperazine-1-carboxamide
CID 113105585
4-[(4-ethoxyphenyl)sulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26871354
4-[[2-(4-ethoxyanilino)acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 54811294
N'-(4-methoxyphenyl)-N-[[(2R)-oxolan-2-yl]methyl]oxamide
CID 2037808
4-ethoxy-N-[2-oxo-2-[4-(oxolan-2-ylmethylcarbamoylamino)anilino]ethyl]benzamide
CID 55527840
4-(4-ethoxyanilino)-N-(oxolan-2-ylmethyl)pyridine-2-carboxamide
CID 109206845
5-[(4-ethoxyphenoxy)methyl]-N-[[(2R)-oxolan-2-yl]methyl]furan-2-carboxamide
CID 756937

Frequently Asked Questions

What is the IUPAC name of (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide?
The IUPAC name of (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide (CID 45123655) is (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide is CCOc1ccc(N/N=C(\C#N)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide?
The InChIKey is LYZWUVGKOFDVGE-HMMYKYKNSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-2-22-13-7-5-12(6-8-13)19-20-15(10-17)16(21)18-11-14-4-3-9-23-14/h5-8,14,19H,2-4,9,11H2,1H3,(H,18,21)/b20-15+.
What are the key properties of (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide?
(1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide has a molecular weight of 316.36 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-N-(4-ethoxyanilino)-2-oxo-2-(oxolan-2-ylmethylamino)ethanimidoyl cyanide is sourced from PubChem (CID 45123655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).