3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide

C22H20N2O4 — CID 4894512

IUPAC3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O4/c1-24(14-16-13-21(25)23-18-5-3-2-4-17(16)18)22(26)9-7-15-6-8-19-20(12-15)28-11-10-27-19/h2-9,12-13H,10-11,14H2,1H3,(H,23,25)
InChIKeyQHUQHCVDMOFLQF-UHFFFAOYSA-N
MW376.41 g/mol
LogP2.97
Rot. Bonds4

About 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide (PubChem CID 4894512) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide
PubChem CID4894512
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide
SMILESCN(Cc1cc(=O)[nH]c2ccccc12)C(=O)C=Cc1ccc2c(c1)OCCO2
InChIInChI=1S/C22H20N2O4/c1-24(14-16-13-21(25)23-18-5-3-2-4-17(16)18)22(26)9-7-15-6-8-19-20(12-15)28-11-10-27-19/h2-9,12-13H,10-11,14H2,1H3,(H,23,25)
InChIKeyQHUQHCVDMOFLQF-UHFFFAOYSA-N
XLogP2.97
TPSA71.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 52.97
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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Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide?
The IUPAC name of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide (CID 4894512) is 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide.
What is the SMILES notation for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide?
The canonical SMILES for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide is CN(Cc1cc(=O)[nH]c2ccccc12)C(=O)C=Cc1ccc2c(c1)OCCO2.
What is the InChIKey of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide?
The InChIKey is QHUQHCVDMOFLQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-24(14-16-13-21(25)23-18-5-3-2-4-17(16)18)22(26)9-7-15-6-8-19-20(12-15)28-11-10-27-19/h2-9,12-13H,10-11,14H2,1H3,(H,23,25).
What are the key properties of 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide?
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide has a molecular weight of 376.41 g/mol, XLogP of 2.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-[(2-oxo-1H-quinolin-4-yl)methyl]prop-2-enamide is sourced from PubChem (CID 4894512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).