(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H22N2O5 — CID 9094964

IUPAC(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC(=O)Nc1ccc(OC)cc1)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N2O5/c1-3-22(12-19(23)21-14-8-10-15(25-2)11-9-14)20(24)18-13-26-16-6-4-5-7-17(16)27-18/h4-11,18H,3,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyOJTDOHVTETXBJN-SFHVURJKSA-N
MW370.41 g/mol
LogP2.32
Rot. Bonds6

About (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 9094964) has the molecular formula C20H22N2O5 and a molecular weight of 370.41 g/mol. Its IUPAC name is (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID9094964
Molecular FormulaC20H22N2O5
Molecular Weight370.41 g/mol
Exact Mass370.15
IUPAC Name(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCCN(CC(=O)Nc1ccc(OC)cc1)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N2O5/c1-3-22(12-19(23)21-14-8-10-15(25-2)11-9-14)20(24)18-13-26-16-6-4-5-7-17(16)27-18/h4-11,18H,3,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1
InChIKeyOJTDOHVTETXBJN-SFHVURJKSA-N
XLogP2.32
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.41
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-ethylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817215
(3R)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7718891
(3R)-N-ethyl-N-[2-oxo-2-[2-(trifluoromethyl)anilino]ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9095245
(3S)-N-[2-(2-methoxyanilino)-2-oxoethyl]-N-propyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7718890
5-chloro-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 46442210
(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065
2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-N-(4-methoxyphenyl)acetamide
CID 9368332
2-[[2-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-methylamino]-2-oxoethyl]-methylamino]-N-(4-methoxyphenyl)acetamide
CID 8817257
N-[(4-methoxyphenyl)methyl]-N-prop-2-enyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 87030348
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
[2-(4-acetamidoanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614981
[2-(4-ethylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614861

Frequently Asked Questions

What is the IUPAC name of (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 9094964) is (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is CCN(CC(=O)Nc1ccc(OC)cc1)C(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is OJTDOHVTETXBJN-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N2O5/c1-3-22(12-19(23)21-14-8-10-15(25-2)11-9-14)20(24)18-13-26-16-6-4-5-7-17(16)27-18/h4-11,18H,3,12-13H2,1-2H3,(H,21,23)/t18-/m0/s1.
What are the key properties of (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 370.41 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 9094964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).