methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate

C15H21NO2 — CID 103235876

IUPACmethyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
SMILESCC/C(=C/CNc1ccccc1CC)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-4-12-8-6-7-9-14(12)16-11-10-13(5-2)15(17)18-3/h6-10,16H,4-5,11H2,1-3H3/b13-10-
InChIKeyMXSWAUFQSVYIGF-RAXLEYEMSA-N
MW247.34 g/mol
LogP3.17
Rot. Bonds6

About methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate

methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate (PubChem CID 103235876) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
PubChem CID103235876
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Namemethyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate
SMILESCC/C(=C/CNc1ccccc1CC)C(=O)OC
InChIInChI=1S/C15H21NO2/c1-4-12-8-6-7-9-14(12)16-11-10-13(5-2)15(17)18-3/h6-10,16H,4-5,11H2,1-3H3/b13-10-
InChIKeyMXSWAUFQSVYIGF-RAXLEYEMSA-N
XLogP3.17
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

methyl (Z)-2-ethyl-4-(2-methylanilino)but-2-enoate
CID 103234978
methyl (Z)-2-ethyl-4-[2-(trifluoromethyl)anilino]but-2-enoate
CID 103232098
methyl (Z)-4-(2,3-difluoroanilino)-2-ethylbut-2-enoate
CID 103242673
methyl (Z)-4-[2-(difluoromethylsulfanyl)anilino]-2-ethylbut-2-enoate
CID 103232608
methyl (Z)-4-[(4-bromonaphthalen-1-yl)amino]-2-ethylbut-2-enoate
CID 103263662
(Z)-2-ethyl-4-(2-propylanilino)but-2-enoic acid
CID 103246185
methyl (Z)-2-ethyl-4-(2-fluoro-4-methylanilino)but-2-enoate
CID 103236318
methyl (Z)-4-(4-carbamoylanilino)-2-ethylbut-2-enoate
CID 103233248
methyl (Z)-4-(5-cyano-2-methylanilino)-2-ethylbut-2-enoate
CID 103248486
(Z)-2-ethyl-4-(2-fluoroanilino)but-2-enoic acid
CID 103235463
methyl 4-(tert-butylamino)-2-ethylbut-2-enoate
CID 103235173
methyl 4-(2,6-dibromo-4-methylanilino)-2-ethylbut-2-enoate
CID 103236809

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate?
The IUPAC name of methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate (CID 103235876) is methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate?
The canonical SMILES for methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate is CC/C(=C/CNc1ccccc1CC)C(=O)OC.
What is the InChIKey of methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate?
The InChIKey is MXSWAUFQSVYIGF-RAXLEYEMSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-12-8-6-7-9-14(12)16-11-10-13(5-2)15(17)18-3/h6-10,16H,4-5,11H2,1-3H3/b13-10-.
What are the key properties of methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate?
methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-ethyl-4-(2-ethylanilino)but-2-enoate is sourced from PubChem (CID 103235876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).