(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide

C18H16N2O4 — CID 742826

IUPAC(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16N2O4/c1-12(21)19-14-4-6-15(7-5-14)20-18(22)9-3-13-2-8-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b9-3+
InChIKeySSHNKEATVIAUHV-YCRREMRBSA-N
MW324.34 g/mol
LogP3.03
Rot. Bonds4

About (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide

(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide (PubChem CID 742826) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
PubChem CID742826
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide
SMILESCC(=O)Nc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C18H16N2O4/c1-12(21)19-14-4-6-15(7-5-14)20-18(22)9-3-13-2-8-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b9-3+
InChIKeySSHNKEATVIAUHV-YCRREMRBSA-N
XLogP3.03
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide (CID 742826) is (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide is CC(=O)Nc1ccc(NC(=O)/C=C/c2ccc3c(c2)OCO3)cc1.
What is the InChIKey of (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
The InChIKey is SSHNKEATVIAUHV-YCRREMRBSA-N. The full InChI is InChI=1S/C18H16N2O4/c1-12(21)19-14-4-6-15(7-5-14)20-18(22)9-3-13-2-8-16-17(10-13)24-11-23-16/h2-10H,11H2,1H3,(H,19,21)(H,20,22)/b9-3+.
What are the key properties of (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide?
(E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide has a molecular weight of 324.34 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(4-acetamidophenyl)-3-(1,3-benzodioxol-5-yl)prop-2-enamide is sourced from PubChem (CID 742826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).