(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

C20H22N2O4 — CID 8501078

IUPAC(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N2O4/c1-13-7-6-8-14(2)19(13)21-18(23)11-22(3)20(24)17-12-25-15-9-4-5-10-16(15)26-17/h4-10,17H,11-12H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyISUCBXKPYWXGFS-KRWDZBQOSA-N
MW354.41 g/mol
LogP2.54
Rot. Bonds4

About (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide

(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (PubChem CID 8501078) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
PubChem CID8501078
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name(3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
SMILESCc1cccc(C)c1NC(=O)CN(C)C(=O)[C@@H]1COc2ccccc2O1
InChIInChI=1S/C20H22N2O4/c1-13-7-6-8-14(2)19(13)21-18(23)11-22(3)20(24)17-12-25-15-9-4-5-10-16(15)26-17/h4-10,17H,11-12H2,1-3H3,(H,21,23)/t17-/m0/s1
InChIKeyISUCBXKPYWXGFS-KRWDZBQOSA-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 (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide with MolForge

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Related Compounds

(3R)-N-[2-(2,5-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2672698
[2-(2,6-dimethylanilino)-2-oxoethyl] (3R)-2,3-dihydro-1,4-benzodioxine-3-carboxylate
CID 2614754
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 134057912
N-methyl-N-[2-oxo-2-(2,3,4-trifluoroanilino)ethyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4875130
cis-(1R,2S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N,2-dimethylcyclopropane-1-carboxamide
CID 2650123
(3S)-N-[2-(5-chloro-2-methoxyanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7860754
N-[2-[4-chloro-3-(trifluoromethyl)anilino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42904954
2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]-N-(2-methyl-6-propan-2-ylphenyl)acetamide
CID 51171522
4-[[2-(2,6-dimethylanilino)-2-oxoethyl]-methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672752
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 76929190
N-(2-hydroxy-2-methylpropyl)-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 79291238
(3R)-N-[2-(5-chloro-2-methylanilino)-2-oxoethyl]-N-ethyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7761065

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide (CID 8501078) is (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is Cc1cccc(C)c1NC(=O)CN(C)C(=O)[C@@H]1COc2ccccc2O1.
What is the InChIKey of (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
The InChIKey is ISUCBXKPYWXGFS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-13-7-6-8-14(2)19(13)21-18(23)11-22(3)20(24)17-12-25-15-9-4-5-10-16(15)26-17/h4-10,17H,11-12H2,1-3H3,(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide?
(3S)-N-[2-(2,6-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 (3S)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide is sourced from PubChem (CID 8501078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).