[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

C20H19NO5 — CID 4803815

IUPAC[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H19NO5/c1-13-4-3-5-16(14(13)2)21-19(22)11-24-20(23)9-7-15-6-8-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyNQLPDXJATJPHEY-UHFFFAOYSA-N
MW353.37 g/mol
LogP3.23
Rot. Bonds5

About [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate

[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (PubChem CID 4803815) has the molecular formula C20H19NO5 and a molecular weight of 353.37 g/mol. Its IUPAC name is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
PubChem CID4803815
Molecular FormulaC20H19NO5
Molecular Weight353.37 g/mol
Exact Mass353.13
IUPAC Name[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
SMILESCc1cccc(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)c1C
InChIInChI=1S/C20H19NO5/c1-13-4-3-5-16(14(13)2)21-19(22)11-24-20(23)9-7-15-6-8-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3,(H,21,22)
InChIKeyNQLPDXJATJPHEY-UHFFFAOYSA-N
XLogP3.23
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
[2-(2-methylanilino)-2-oxoethyl] (E)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)prop-2-enoate
CID 7724877
[2-(2-fluoroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2556695
[2-(2-benzylanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 7780592
[2-(2-methyl-4-nitroanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 6219876
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7623763
[2-(2,4-dichloroanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 4857121
[2-(3-iodoanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 3921641
[2-(2,4-dimethoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2555819
[2-(2,3-dimethylanilino)-2-oxoethyl] (E)-3-(4-methylsulfanylphenyl)prop-2-enoate
CID 7953278
[2-oxo-2-(4-phenylanilino)ethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 8705026
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2119601

Frequently Asked Questions

What is the IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The IUPAC name of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate (CID 4803815) is [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The canonical SMILES for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is Cc1cccc(NC(=O)COC(=O)C=Cc2ccc3c(c2)OCO3)c1C.
What is the InChIKey of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
The InChIKey is NQLPDXJATJPHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO5/c1-13-4-3-5-16(14(13)2)21-19(22)11-24-20(23)9-7-15-6-8-17-18(10-15)26-12-25-17/h3-10H,11-12H2,1-2H3,(H,21,22).
What are the key properties of [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate?
[2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate has a molecular weight of 353.37 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,3-dimethylanilino)-2-oxoethyl] 3-(1,3-benzodioxol-5-yl)prop-2-enoate is sourced from PubChem (CID 4803815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).