ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate

C23H38N2O4 — CID 142531834

IUPACethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate
SMILESCC.CCOC(=O)C/C(=N\OCC(=O)Nc1cc(C)cc(C)c1)C(C)(CC)CC
InChIInChI=1S/C21H32N2O4.C2H6/c1-7-21(6,8-2)18(13-20(25)26-9-3)23-27-14-19(24)22-17-11-15(4)10-16(5)12-17;1-2/h10-12H,7-9,13-14H2,1-6H3,(H,22,24);1-2H3/b23-18+;
InChIKeyKYXNKHAUQOOQSK-XHMOQMQQSA-N
MW406.57 g/mol
LogP5.42
Rot. Bonds10

About ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate

ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate (PubChem CID 142531834) has the molecular formula C23H38N2O4 and a molecular weight of 406.57 g/mol. Its IUPAC name is ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate.

Molecular Properties

Compound Nameethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate
PubChem CID142531834
Molecular FormulaC23H38N2O4
Molecular Weight406.57 g/mol
Exact Mass406.28
IUPAC Nameethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate
SMILESCC.CCOC(=O)C/C(=N\OCC(=O)Nc1cc(C)cc(C)c1)C(C)(CC)CC
InChIInChI=1S/C21H32N2O4.C2H6/c1-7-21(6,8-2)18(13-20(25)26-9-3)23-27-14-19(24)22-17-11-15(4)10-16(5)12-17;1-2/h10-12H,7-9,13-14H2,1-6H3,(H,22,24);1-2H3/b23-18+;
InChIKeyKYXNKHAUQOOQSK-XHMOQMQQSA-N
XLogP5.42
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.57
LogP ≤ 55.42
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-2,2-diethylbutanoate
CID 142531824
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
2-[(Z)-benzylideneamino]oxy-N-(3,5-dimethylphenyl)acetamide
CID 7643871
[2-(3,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
CID 2357886
methyl 4-[(E)-[2-(3,5-dimethylanilino)-2-oxoethoxy]iminomethyl]benzoate
CID 51142359
N-(3-fluoro-5-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 112605497
3-amino-N-(3,5-dimethylphenyl)butanamide
CID 60836814
ethyl 3-anilino-3-oxopropanoate
CID 3016808
diethyl 5-[(2-bromoacetyl)amino]benzene-1,3-dicarboxylate
CID 60651216
methyl 3-[2-(3,5-dimethylanilino)-2-oxoethyl]sulfanylpropanoate
CID 8785465
N-(3,5-dimethylphenyl)-2-(ethylamino)acetamide
CID 54820628

Frequently Asked Questions

What is the IUPAC name of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate?
The IUPAC name of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate (CID 142531834) is ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate.
What is the SMILES notation for ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate?
The canonical SMILES for ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate is CC.CCOC(=O)C/C(=N\OCC(=O)Nc1cc(C)cc(C)c1)C(C)(CC)CC.
What is the InChIKey of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate?
The InChIKey is KYXNKHAUQOOQSK-XHMOQMQQSA-N. The full InChI is InChI=1S/C21H32N2O4.C2H6/c1-7-21(6,8-2)18(13-20(25)26-9-3)23-27-14-19(24)22-17-11-15(4)10-16(5)12-17;1-2/h10-12H,7-9,13-14H2,1-6H3,(H,22,24);1-2H3/b23-18+;.
What are the key properties of ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate?
ethane;ethyl (3E)-3-[2-(3,5-dimethylanilino)-2-oxoethoxy]imino-4-ethyl-4-methylhexanoate has a molecular weight of 406.57 g/mol, XLogP of 5.42, 10 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-4-ethyl-4-methylhexanoate is sourced from PubChem (CID 142531834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).