[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate

C15H19NO3 — CID 2369102

IUPAC[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C15H19NO3/c1-10(2)7-15(18)19-9-14(17)16-13-8-11(3)5-6-12(13)4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyJHACPVPYIGOCDM-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.75
Rot. Bonds4

About [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate

[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate (PubChem CID 2369102) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate.

Molecular Properties

Compound Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
PubChem CID2369102
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate
SMILESCC(C)=CC(=O)OCC(=O)Nc1cc(C)ccc1C
InChIInChI=1S/C15H19NO3/c1-10(2)7-15(18)19-9-14(17)16-13-8-11(3)5-6-12(13)4/h5-8H,9H2,1-4H3,(H,16,17)
InChIKeyJHACPVPYIGOCDM-UHFFFAOYSA-N
XLogP2.75
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.75
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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Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The IUPAC name of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate (CID 2369102) is [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate.
What is the SMILES notation for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The canonical SMILES for [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate is CC(C)=CC(=O)OCC(=O)Nc1cc(C)ccc1C.
What is the InChIKey of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate?
The InChIKey is JHACPVPYIGOCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-10(2)7-15(18)19-9-14(17)16-13-8-11(3)5-6-12(13)4/h5-8H,9H2,1-4H3,(H,16,17).
What are the key properties of [2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate?
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-methylbut-2-enoate has a molecular weight of 261.32 g/mol, XLogP of 2.75, 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] 3-methylbut-2-enoate is sourced from PubChem (CID 2369102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).