5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

C19H19ClN2O4 — CID 27760430

IUPAC5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O4/c1-11-4-3-5-12(2)17(11)22-16(23)10-21-19(24)13-8-14(20)18-15(9-13)25-6-7-26-18/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOEYCHHAUJJKWLW-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.10
Rot. Bonds4

About 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide

5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (PubChem CID 27760430) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
PubChem CID27760430
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
SMILESCc1cccc(C)c1NC(=O)CNC(=O)c1cc(Cl)c2c(c1)OCCO2
InChIInChI=1S/C19H19ClN2O4/c1-11-4-3-5-12(2)17(11)22-16(23)10-21-19(24)13-8-14(20)18-15(9-13)25-6-7-26-18/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,24)(H,22,23)
InChIKeyOEYCHHAUJJKWLW-UHFFFAOYSA-N
XLogP3.10
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-[2-(2,6-dimethylanilino)-2-oxoethyl]-methylazanium
CID 9038972
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-N-methylprop-2-enamide
CID 9428640
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
4-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]benzamide
CID 2679820
5-chloro-2,3-dihydro-1,4-benzodioxine-7-carbohydrazide
CID 43236687
7-chloro-N-[2-(ethylamino)-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 9224824
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8654925
N-[2-[[2-(2,6-dimethylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 2574814
6-chloro-N-methyl-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9186397
N-(2-benzamidoethyl)-6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 38230683
5-chloro-N-(3-hydroxy-2-methylpropyl)-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 65036686
5-chloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 33250640

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The IUPAC name of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide (CID 27760430) is 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide.
What is the SMILES notation for 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The canonical SMILES for 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is Cc1cccc(C)c1NC(=O)CNC(=O)c1cc(Cl)c2c(c1)OCCO2.
What is the InChIKey of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
The InChIKey is OEYCHHAUJJKWLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-11-4-3-5-12(2)17(11)22-16(23)10-21-19(24)13-8-14(20)18-15(9-13)25-6-7-26-18/h3-5,8-9H,6-7,10H2,1-2H3,(H,21,24)(H,22,23).
What are the key properties of 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide?
5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide has a molecular weight of 374.82 g/mol, XLogP of 3.10, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[2-(2,6-dimethylanilino)-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide is sourced from PubChem (CID 27760430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).