[2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate

C14H17NO3 — CID 88730831

IUPAC[2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(=O)CNc1c(C)cccc1C
InChIInChI=1S/C14H17NO3/c1-4-6-12(16)18-13(17)9-15-14-10(2)7-5-8-11(14)3/h4-8,15H,9H2,1-3H3/b6-4+
InChIKeyVFVKKOSPJQTWRM-GQCTYLIASA-N
MW247.29 g/mol
LogP2.36
Rot. Bonds4

About [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate

[2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate (PubChem CID 88730831) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate
PubChem CID88730831
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name[2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OC(=O)CNc1c(C)cccc1C
InChIInChI=1S/C14H17NO3/c1-4-6-12(16)18-13(17)9-15-14-10(2)7-5-8-11(14)3/h4-8,15H,9H2,1-3H3/b6-4+
InChIKeyVFVKKOSPJQTWRM-GQCTYLIASA-N
XLogP2.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
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 ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[(E)-but-2-enyl] 2-(2,6-dimethylanilino)acetate
CID 70524075
propyl 2-(2,6-dimethylanilino)acetate
CID 54052717
ethyl 2-(2-chloro-6-methylanilino)acetate
CID 66252153
[(E)-but-2-enoyl] 3-oxobutanoate
CID 87605905
2,6-dimethyl-N-(2-methylidenebutyl)aniline
CID 66044989
ethyl 2-(2-cyano-6-methylanilino)acetate
CID 107106524
2-(2,6-dimethylanilino)-N-(2,2,2-trifluoroethyl)acetamide
CID 60688864
N,N'-bis(2,6-dimethylphenyl)methanediamine
CID 21130207
N-butyl-2-(2,6-dimethylanilino)acetamide
CID 54818393
[(E)-but-2-enoyl] benzoate
CID 87397529
2-(2,6-dimethylanilino)-N-(2-fluorophenyl)acetamide
CID 54818107
N-(2-methylnaphthalen-1-yl)but-2-enamide
CID 154201467

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate?
The IUPAC name of [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate (CID 88730831) is [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate?
The canonical SMILES for [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate is C/C=C/C(=O)OC(=O)CNc1c(C)cccc1C.
What is the InChIKey of [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate?
The InChIKey is VFVKKOSPJQTWRM-GQCTYLIASA-N. The full InChI is InChI=1S/C14H17NO3/c1-4-6-12(16)18-13(17)9-15-14-10(2)7-5-8-11(14)3/h4-8,15H,9H2,1-3H3/b6-4+.
What are the key properties of [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate?
[2-(2,6-dimethylanilino)acetyl] (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 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)acetyl] (E)-but-2-enoate is sourced from PubChem (CID 88730831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).