2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C21H24ClN3O4 — CID 9030490

IUPAC2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc(C)c(Cl)c1)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24ClN3O4/c1-3-25(12-20(26)23-15-5-4-14(2)17(22)10-15)13-21(27)24-16-6-7-18-19(11-16)29-9-8-28-18/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDLRPPXYBIRDYGQ-UHFFFAOYSA-N
MW417.89 g/mol
LogP3.32
Rot. Bonds7

About 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 9030490) has the molecular formula C21H24ClN3O4 and a molecular weight of 417.89 g/mol. Its IUPAC name is 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID9030490
Molecular FormulaC21H24ClN3O4
Molecular Weight417.89 g/mol
Exact Mass417.15
IUPAC Name2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc(C)c(Cl)c1)CC(=O)Nc1ccc2c(c1)OCCO2
InChIInChI=1S/C21H24ClN3O4/c1-3-25(12-20(26)23-15-5-4-14(2)17(22)10-15)13-21(27)24-16-6-7-18-19(11-16)29-9-8-28-18/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,26)(H,24,27)
InChIKeyDLRPPXYBIRDYGQ-UHFFFAOYSA-N
XLogP3.32
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.89
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 24566039
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[2-[1-(3,4-dimethylphenyl)ethylamino]-2-oxoethyl]-ethylamino]acetamide
CID 55354382
1-N-(3-chloro-4-methylphenyl)-2-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1,2-dicarboxamide
CID 109143173
N-(3-chloro-4-methylphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115669605
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]-N-(2,2,2-trifluoroethyl)acetamide
CID 9030186
N-benzyl-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]acetamide
CID 9030573
N-(3,4-difluorophenyl)-3-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylamino]propanamide
CID 55482212
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-(3-oxo-3-piperazin-1-ylpropyl)amino]acetamide;hydrochloride
CID 120980364
2-[3-(diethylamino)propylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide;oxalic acid
CID 175652974
2-[[2-[2-[(2R)-butan-2-yl]anilino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 7986998
2-[[2-[(1-cyanocyclopentyl)amino]-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030247

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 9030490) is 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc(C)c(Cl)c1)CC(=O)Nc1ccc2c(c1)OCCO2.
What is the InChIKey of 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is DLRPPXYBIRDYGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O4/c1-3-25(12-20(26)23-15-5-4-14(2)17(22)10-15)13-21(27)24-16-6-7-18-19(11-16)29-9-8-28-18/h4-7,10-11H,3,8-9,12-13H2,1-2H3,(H,23,26)(H,24,27).
What are the key properties of 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 417.89 g/mol, XLogP of 3.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 9030490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).