[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate

C21H23NO4 — CID 51934673

IUPAC[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H23NO4/c1-5-12-25-18-10-8-17(9-11-18)21(24)26-16(4)20(23)22-19-13-14(2)6-7-15(19)3/h5-11,13,16H,1,12H2,2-4H3,(H,22,23)/t16-/m0/s1
InChIKeyGIVIAFXDOLBRLA-INIZCTEOSA-N
MW353.42 g/mol
LogP4.05
Rot. Bonds7

About [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate

[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate (PubChem CID 51934673) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate.

Molecular Properties

Compound Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
PubChem CID51934673
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate
SMILESC=CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1
InChIInChI=1S/C21H23NO4/c1-5-12-25-18-10-8-17(9-11-18)21(24)26-16(4)20(23)22-19-13-14(2)6-7-15(19)3/h5-11,13,16H,1,12H2,2-4H3,(H,22,23)/t16-/m0/s1
InChIKeyGIVIAFXDOLBRLA-INIZCTEOSA-N
XLogP4.05
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-propan-2-yloxybenzoate
CID 46619200
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3,5-diacetamidobenzoate
CID 35267830
[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736404
[(2R)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 4-propoxybenzoate
CID 8736406
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 9383782
[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] 4-hexoxybenzoate
CID 5066963
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 3-fluoro-4-methoxybenzoate
CID 9310033
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 1,3-benzoxazole-6-carboxylate
CID 23887995
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 9382220
[(2S)-1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 4-(hydroxymethyl)benzoate
CID 8737167
[(2R)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-(cyanomethylsulfonylmethyl)benzoate
CID 9382925
[1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 6-(2,2,2-trifluoroethoxy)pyridine-3-carboxylate
CID 46514148

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
The IUPAC name of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate (CID 51934673) is [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate.
What is the SMILES notation for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
The canonical SMILES for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate is C=CCOc1ccc(C(=O)O[C@@H](C)C(=O)Nc2cc(C)ccc2C)cc1.
What is the InChIKey of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
The InChIKey is GIVIAFXDOLBRLA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO4/c1-5-12-25-18-10-8-17(9-11-18)21(24)26-16(4)20(23)22-19-13-14(2)6-7-15(19)3/h5-11,13,16H,1,12H2,2-4H3,(H,22,23)/t16-/m0/s1.
What are the key properties of [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate?
[(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate has a molecular weight of 353.42 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2,5-dimethylanilino)-1-oxopropan-2-yl] 4-prop-2-enoxybenzoate is sourced from PubChem (CID 51934673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).