(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H22N2O4 — CID 2672698

IUPAC(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H22N2O4/c1-13-8-9-14(2)15(10-13)21-19(23)11-22(3)20(24)18-12-25-16-6-4-5-7-17(16)26-18/h4-10,18H,11-12H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKeyWAVZTGQLVLHPAW-GOSISDBHSA-N
MW354.41 g/mol
LogP2.54
Rot. Bonds4

About (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 2672698) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID2672698
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1ccc(C)c(NC(=O)CN(C)C(=O)[C@H]2COc3ccccc3O2)c1
InChIInChI=1S/C20H22N2O4/c1-13-8-9-14(2)15(10-13)21-19(23)11-22(3)20(24)18-12-25-16-6-4-5-7-17(16)26-18/h4-10,18H,11-12H2,1-3H3,(H,21,23)/t18-/m1/s1
InChIKeyWAVZTGQLVLHPAW-GOSISDBHSA-N
XLogP2.54
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 8501078
(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4875130
(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7860754
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861450
[(1S)-2-(2,5-dimethylanilino)-2-oxo-1-phenylethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 7861454
[2-(5-chloro-2-methylanilino)-2-oxoethyl] (3S)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614759
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904954
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-(2-amino-5-methylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 115912259
N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 9479956

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 2672698) is (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1ccc(C)c(NC(=O)CN(C)C(=O)[C@H]2COc3ccccc3O2)c1.
What is the InChIKey of (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is WAVZTGQLVLHPAW-GOSISDBHSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-8-9-14(2)15(10-13)21-19(23)11-22(3)20(24)18-12-25-16-6-4-5-7-17(16)26-18/h4-10,18H,11-12H2,1-3H3,(H,21,23)/t18-/m1/s1.
What are the key properties of (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide has a molecular weight of 354.41 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 2672698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).