3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide

C17H15NO4 — CID 3922353

IUPAC3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO4/c1-20-14-5-3-2-4-13(14)18-17(19)9-7-12-6-8-15-16(10-12)22-11-21-15/h2-10H,11H2,1H3,(H,18,19)
InChIKeyRPHQCWSBYCEFMS-UHFFFAOYSA-N
MW297.31 g/mol
LogP3.08
Rot. Bonds4

About 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide

3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide (PubChem CID 3922353) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
PubChem CID3922353
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide
SMILESCOc1ccccc1NC(=O)C=Cc1ccc2c(c1)OCO2
InChIInChI=1S/C17H15NO4/c1-20-14-5-3-2-4-13(14)18-17(19)9-7-12-6-8-15-16(10-12)22-11-21-15/h2-10H,11H2,1H3,(H,18,19)
InChIKeyRPHQCWSBYCEFMS-UHFFFAOYSA-N
XLogP3.08
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1,3-benzodioxol-5-yl)-N-[4-[4-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]prop-2-enamide
CID 6112591
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-methoxyphenyl)prop-2-enamide
CID 4263710
[2-(2-methoxyanilino)-2-oxoethyl] (E)-3-(1,3-benzodioxol-5-yl)prop-2-enoate
CID 2342841
(E)-3-(1,3-benzodioxol-5-yl)-N-(2-fluorophenyl)prop-2-enamide
CID 875310
(E)-3-(1,3-benzodioxol-5-yl)-N-[5-(dimethylsulfamoyl)-2-methoxyphenyl]prop-2-enamide
CID 7921757
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-(2-methoxyphenyl)ethyl]prop-2-enamide
CID 26618984
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2,5-dimethoxyphenyl)prop-2-enamide
CID 17416575
2-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-N-propan-2-ylbenzamide
CID 1293525
methyl 3-[[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]amino]-2-methylbenzoate
CID 40616237
(E)-3-(1,3-benzodioxol-5-yl)-N-(8-methoxyquinolin-5-yl)prop-2-enamide
CID 60575422
3-(1,3-benzodioxol-5-yl)-N-[2-(2-methoxyphenoxy)ethyl]prop-2-enamide
CID 2915321
(E)-3-(3-amino-4-methoxyphenyl)-N-(2-methoxyphenyl)prop-2-enamide
CID 39419191

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide?
The IUPAC name of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide (CID 3922353) is 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide?
The canonical SMILES for 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide is COc1ccccc1NC(=O)C=Cc1ccc2c(c1)OCO2.
What is the InChIKey of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide?
The InChIKey is RPHQCWSBYCEFMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-20-14-5-3-2-4-13(14)18-17(19)9-7-12-6-8-15-16(10-12)22-11-21-15/h2-10H,11H2,1H3,(H,18,19).
What are the key properties of 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide?
3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide has a molecular weight of 297.31 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzodioxol-5-yl)-N-(2-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 3922353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).