[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

C24H22N2O5 — CID 16617886

IUPAC[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N2O5/c27-22(25-12-10-17-6-8-20-21(15-17)30-14-13-29-20)16-31-23(28)9-7-19-4-1-3-18-5-2-11-26-24(18)19/h1-9,11,15H,10,12-14,16H2,(H,25,27)/b9-7+
InChIKeyKITWBUBNHHBWJF-VQHVLOKHSA-N
MW418.45 g/mol
LogP2.92
Rot. Bonds7

About [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (PubChem CID 16617886) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.

Molecular Properties

Compound Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
PubChem CID16617886
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
SMILESO=C(COC(=O)/C=C/c1cccc2cccnc12)NCCc1ccc2c(c1)OCCO2
InChIInChI=1S/C24H22N2O5/c27-22(25-12-10-17-6-8-20-21(15-17)30-14-13-29-20)16-31-23(28)9-7-19-4-1-3-18-5-2-11-26-24(18)19/h1-9,11,15H,10,12-14,16H2,(H,25,27)/b9-7+
InChIKeyKITWBUBNHHBWJF-VQHVLOKHSA-N
XLogP2.92
TPSA86.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 16596126
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 16595965
[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607784
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-(3-nitrophenyl)prop-2-enoate
CID 16596353
[2-(cyclopropylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607713
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] 2-chloropyridine-3-carboxylate
CID 16595475
[2-oxo-2-(spiro[1,3-benzodioxole-2,1'-cyclohexane]-5-ylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608163
[2-[2-(4-methylphenyl)sulfanylethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16617876
[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] (E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enoate
CID 7622095
[2-oxo-2-(thiophene-2-carbonylamino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 55562408
[2-(naphthalen-1-ylamino)-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607687
[2-oxo-2-(2,3,5,6-tetrachloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607830

Frequently Asked Questions

What is the IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The IUPAC name of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate (CID 16617886) is [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate.
What is the SMILES notation for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The canonical SMILES for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is O=C(COC(=O)/C=C/c1cccc2cccnc12)NCCc1ccc2c(c1)OCCO2.
What is the InChIKey of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
The InChIKey is KITWBUBNHHBWJF-VQHVLOKHSA-N. The full InChI is InChI=1S/C24H22N2O5/c27-22(25-12-10-17-6-8-20-21(15-17)30-14-13-29-20)16-31-23(28)9-7-19-4-1-3-18-5-2-11-26-24(18)19/h1-9,11,15H,10,12-14,16H2,(H,25,27)/b9-7+.
What are the key properties of [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate?
[2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate has a molecular weight of 418.45 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate is sourced from PubChem (CID 16617886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).