ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate

C22H36N2O4 — CID 142531824

IUPACethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate
SMILESCC.CCOC(=O)C(CC)(CC)/C(C)=N/OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H30N2O4.C2H6/c1-7-20(8-2,19(24)25-9-3)16(6)22-26-13-18(23)21-17-11-14(4)10-15(5)12-17;1-2/h10-12H,7-9,13H2,1-6H3,(H,21,23);1-2H3/b22-16+;
InChIKeyMIXGVDZZHRLIEA-YHLMHSEJSA-N
MW392.54 g/mol
LogP5.03
Rot. Bonds9

About ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate

ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate (PubChem CID 142531824) has the molecular formula C22H36N2O4 and a molecular weight of 392.54 g/mol. Its IUPAC name is ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate.

Molecular Properties

Compound Nameethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate
PubChem CID142531824
Molecular FormulaC22H36N2O4
Molecular Weight392.54 g/mol
Exact Mass392.27
IUPAC Nameethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate
SMILESCC.CCOC(=O)C(CC)(CC)/C(C)=N/OCC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C20H30N2O4.C2H6/c1-7-20(8-2,19(24)25-9-3)16(6)22-26-13-18(23)21-17-11-14(4)10-15(5)12-17;1-2/h10-12H,7-9,13H2,1-6H3,(H,21,23);1-2H3/b22-16+;
InChIKeyMIXGVDZZHRLIEA-YHLMHSEJSA-N
XLogP5.03
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.54
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate
CID 142531834
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2357886
2-[(E)-[amino(phenyl)methylidene]amino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7613256
N-(3,5-dimethylphenyl)-2-[(Z)-(4-ethoxyphenyl)methylideneamino]oxyacetamide
CID 7669707
N-(3,5-dimethylphenyl)-2-ethyl-2-(N'-hydroxycarbamimidoyl)butanamide
CID 76919947
2-[(Z)-benzylideneamino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7643871
2-ethoxycarbonyl-2-[(2,4,6-trimethylphenyl)methyl]butanoic acid
CID 103974375
3-amino-N-(3,5-dimethylphenyl)butanamide
CID 60836814
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
N-(3,5-dimethylphenyl)-2-(ethylamino)acetamide
CID 54820628
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-(4-acetamidophenyl)acetate
CID 8608774
[2-(3,5-dimethylanilino)-2-oxoethyl] 2-amino-5-bromobenzoate
CID 7149328

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate?
The IUPAC name of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate (CID 142531824) is ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate.
What is the SMILES notation for ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate?
The canonical SMILES for ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate is CC.CCOC(=O)C(CC)(CC)/C(C)=N/OCC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate?
The InChIKey is MIXGVDZZHRLIEA-YHLMHSEJSA-N. The full InChI is InChI=1S/C20H30N2O4.C2H6/c1-7-20(8-2,19(24)25-9-3)16(6)22-26-13-18(23)21-17-11-14(4)10-15(5)12-17;1-2/h10-12H,7-9,13H2,1-6H3,(H,21,23);1-2H3/b22-16+;.
What are the key properties of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate?
ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate has a molecular weight of 392.54 g/mol, XLogP of 5.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-2,2-diethylbutanoate is sourced from PubChem (CID 142531824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).