[2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate

C13H13NO3 — CID 2119842

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate
SMILESC#CC(=O)OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H13NO3/c1-4-13(16)17-8-12(15)14-11-6-5-9(2)10(3)7-11/h1,5-7H,8H2,2-3H3,(H,14,15)
InChIKeyUZEIYZFDEODGEI-UHFFFAOYSA-N
MW231.25 g/mol
LogP1.42
Rot. Bonds3

About [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate

[2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate (PubChem CID 2119842) has the molecular formula C13H13NO3 and a molecular weight of 231.25 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate
PubChem CID2119842
Molecular FormulaC13H13NO3
Molecular Weight231.25 g/mol
Exact Mass231.09
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate
SMILESC#CC(=O)OCC(=O)Nc1ccc(C)c(C)c1
InChIInChI=1S/C13H13NO3/c1-4-13(16)17-8-12(15)14-11-6-5-9(2)10(3)7-11/h1,5-7H,8H2,2-3H3,(H,14,15)
InChIKeyUZEIYZFDEODGEI-UHFFFAOYSA-N
XLogP1.42
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.25
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_5', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3',4'-Dimethylacetanilide
CID 75144
Acetamide, N-(1-naphthyl)-2-methoxy-
CID 532088
[N-(2-methylphenyl)carbamoyl]methyl acetate
CID 716417
Oxanilic acid, 4-methyl-, ethyl ester
CID 140391
[N-(2,6-dimethylphenyl)carbamoyl]methyl acetate
CID 716418
2,2'-oxybis[N-(4-methylphenyl)acetamide]
CID 3391212
Ethyl [(2-methylphenyl)amino](oxo)acetate
CID 366755
4'-Ethyl-3'-methylacetanilide
CID 251682
N-(4-butylphenyl)-2-ethoxyacetamide
CID 2162873
[2-(3-Fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
1-O-ethyl 4-O-[2-(4-methylanilino)-2-oxoethyl] (E)-but-2-enedioate
CID 6370521
(2S,3R)-N2-(3,4-dimethylphenyl)oxirane-2,3-dicarboxamide
CID 118736267

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate (CID 2119842) is [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate is C#CC(=O)OCC(=O)Nc1ccc(C)c(C)c1.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate?
The InChIKey is UZEIYZFDEODGEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3/c1-4-13(16)17-8-12(15)14-11-6-5-9(2)10(3)7-11/h1,5-7H,8H2,2-3H3,(H,14,15).
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate has a molecular weight of 231.25 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] prop-2-ynoate is sourced from PubChem (CID 2119842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).