(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide

C22H23N3O5 — CID 24981638

IUPAC(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5/c1-3-25(13-21(27)24-18-8-6-17(7-9-18)23-15(2)26)22(28)11-5-16-4-10-19-20(12-16)30-14-29-19/h4-12H,3,13-14H2,1-2H3,(H,23,26)(H,24,27)/b11-5+
InChIKeyABSPXTBKECXIIZ-VZUCSPMQSA-N
MW409.44 g/mol
LogP2.87
Rot. Bonds7

About (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide

(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide (PubChem CID 24981638) has the molecular formula C22H23N3O5 and a molecular weight of 409.44 g/mol. Its IUPAC name is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
PubChem CID24981638
Molecular FormulaC22H23N3O5
Molecular Weight409.44 g/mol
Exact Mass409.16
IUPAC Name(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
SMILESCCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2
InChIInChI=1S/C22H23N3O5/c1-3-25(13-21(27)24-18-8-6-17(7-9-18)23-15(2)26)22(28)11-5-16-4-10-19-20(12-16)30-14-29-19/h4-12H,3,13-14H2,1-2H3,(H,23,26)(H,24,27)/b11-5+
InChIKeyABSPXTBKECXIIZ-VZUCSPMQSA-N
XLogP2.87
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.44
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
The IUPAC name of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide (CID 24981638) is (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide.
What is the SMILES notation for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
The canonical SMILES for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide is CCN(CC(=O)Nc1ccc(NC(C)=O)cc1)C(=O)/C=C/c1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
The InChIKey is ABSPXTBKECXIIZ-VZUCSPMQSA-N. The full InChI is InChI=1S/C22H23N3O5/c1-3-25(13-21(27)24-18-8-6-17(7-9-18)23-15(2)26)22(28)11-5-16-4-10-19-20(12-16)30-14-29-19/h4-12H,3,13-14H2,1-2H3,(H,23,26)(H,24,27)/b11-5+.
What are the key properties of (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide?
(E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide has a molecular weight of 409.44 g/mol, XLogP of 2.87, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(4-acetamidoanilino)-2-oxoethyl]-3-(1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide is sourced from PubChem (CID 24981638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).