[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate

C14H17NO3 — CID 2508343

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C14H17NO3/c1-4-5-14(17)18-9-13(16)15-12-8-10(2)6-7-11(12)3/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+
InChIKeyNMMATILOKNOFNM-SNAWJCMRSA-N
MW247.29 g/mol
LogP2.36
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate

[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate (PubChem CID 2508343) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
PubChem CID2508343
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C14H17NO3/c1-4-5-14(17)18-9-13(16)15-12-8-10(2)6-7-11(12)3/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+
InChIKeyNMMATILOKNOFNM-SNAWJCMRSA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 52.36
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

[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(5-bromothiophen-2-yl)prop-2-enoate
CID 7712603
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-(3,4,5-trimethoxyphenyl)prop-2-enoate
CID 4557651
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699265
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 18231041
2-(3,5-dimethylphenoxy)-N-(2,5-dimethylphenyl)acetamide
CID 679981
[2-(2,5-dimethylanilino)-2-oxoethyl] 3,5-diacetamidobenzoate
CID 46792519
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2433030
[2-(2-methoxy-5-methylanilino)-2-oxoethyl] (E)-3-(4-methylphenyl)prop-2-enoate
CID 42967097
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(methylamino)benzoate
CID 2542958
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(4-fluorophenyl)acetate
CID 7759288
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-hydroxybenzoate
CID 2628830

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate (CID 2508343) is [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate?
The InChIKey is NMMATILOKNOFNM-SNAWJCMRSA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-5-14(17)18-9-13(16)15-12-8-10(2)6-7-11(12)3/h4-8H,9H2,1-3H3,(H,15,16)/b5-4+.
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate has a molecular weight of 247.29 g/mol, XLogP of 2.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate is sourced from PubChem (CID 2508343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).