(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide

C19H14N2O3 — CID 51333506

IUPAC(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2cccnc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O3/c22-18(21-15-7-8-16-17(11-15)24-12-23-16)9-6-14-4-1-3-13-5-2-10-20-19(13)14/h1-11H,12H2,(H,21,22)/b9-6+
InChIKeyDSYCYNMCENWWSW-RMKNXTFCSA-N
MW318.33 g/mol
LogP3.62
Rot. Bonds3

About (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide

(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide (PubChem CID 51333506) has the molecular formula C19H14N2O3 and a molecular weight of 318.33 g/mol. Its IUPAC name is (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide
PubChem CID51333506
Molecular FormulaC19H14N2O3
Molecular Weight318.33 g/mol
Exact Mass318.10
IUPAC Name(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide
SMILESO=C(/C=C/c1cccc2cccnc12)Nc1ccc2c(c1)OCO2
InChIInChI=1S/C19H14N2O3/c22-18(21-15-7-8-16-17(11-15)24-12-23-16)9-6-14-4-1-3-13-5-2-10-20-19(13)14/h1-11H,12H2,(H,21,22)/b9-6+
InChIKeyDSYCYNMCENWWSW-RMKNXTFCSA-N
XLogP3.62
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 53.62
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)-N-(4-fluorophenyl)-3-quinolin-8-ylprop-2-enamide
CID 24616881
(E)-N-[3-(hydroxymethyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 110883145
N-methyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 51333826
(E)-N-(4-methyl-3-sulfamoylphenyl)-3-quinolin-8-ylprop-2-enamide
CID 55510584
(E)-N-[3-(dimethylsulfamoyl)phenyl]-3-quinolin-8-ylprop-2-enamide
CID 51333611
(E)-N-(2-methyl-1,3-benzothiazol-6-yl)-3-quinolin-8-ylprop-2-enamide
CID 24623803
methyl 4-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzoate
CID 24623415
(E)-N-[3-(dimethylsulfamoyl)-4-methoxyphenyl]-3-quinolin-8-ylprop-2-enamide
CID 18152924
N-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enamide
CID 4106400
N-(1,3-benzodioxol-5-yl)-3-(2,6-dichlorophenyl)prop-2-enamide
CID 4224887
N-ethyl-3-[[(E)-3-quinolin-8-ylprop-2-enoyl]amino]benzamide
CID 18152898
N-[4-(2,6-dimethylmorpholin-4-yl)-3-fluorophenyl]-3-quinolin-8-ylprop-2-enamide
CID 55799667

Frequently Asked Questions

What is the IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide?
The IUPAC name of (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide (CID 51333506) is (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide.
What is the SMILES notation for (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide?
The canonical SMILES for (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide is O=C(/C=C/c1cccc2cccnc12)Nc1ccc2c(c1)OCO2.
What is the InChIKey of (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide?
The InChIKey is DSYCYNMCENWWSW-RMKNXTFCSA-N. The full InChI is InChI=1S/C19H14N2O3/c22-18(21-15-7-8-16-17(11-15)24-12-23-16)9-6-14-4-1-3-13-5-2-10-20-19(13)14/h1-11H,12H2,(H,21,22)/b9-6+.
What are the key properties of (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide?
(E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide has a molecular weight of 318.33 g/mol, XLogP of 3.62, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(1,3-benzodioxol-5-yl)-3-quinolin-8-ylprop-2-enamide is sourced from PubChem (CID 51333506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).