2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

C22H26ClN3O6 — CID 24566039

IUPAC2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C22H26ClN3O6/c1-4-26(12-21(27)24-14-5-6-17-20(9-14)32-8-7-31-17)13-22(28)25-16-11-18(29-2)15(23)10-19(16)30-3/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyPPKBYUWTTCUOFW-UHFFFAOYSA-N
MW463.92 g/mol
LogP3.03
Rot. Bonds9

About 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide

2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (PubChem CID 24566039) has the molecular formula C22H26ClN3O6 and a molecular weight of 463.92 g/mol. Its IUPAC name is 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.

Molecular Properties

Compound Name2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
PubChem CID24566039
Molecular FormulaC22H26ClN3O6
Molecular Weight463.92 g/mol
Exact Mass463.15
IUPAC Name2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(OC)c(Cl)cc1OC
InChIInChI=1S/C22H26ClN3O6/c1-4-26(12-21(27)24-14-5-6-17-20(9-14)32-8-7-31-17)13-22(28)25-16-11-18(29-2)15(23)10-19(16)30-3/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,24,27)(H,25,28)
InChIKeyPPKBYUWTTCUOFW-UHFFFAOYSA-N
XLogP3.03
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.92
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chloro-2,5-dimethoxyphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 109042359
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
CID 24565573
N-(4-chloro-2,5-dimethoxyphenyl)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)butanamide
CID 110344498
2-[(3-bromo-4-methoxyphenyl)methyl-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 112796430
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[ethyl-[2-oxo-2-(propan-2-ylamino)ethyl]amino]acetamide
CID 8907377
N-(3-chloro-4-methoxyphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)acetamide
CID 109008848
2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-ethylamino]-N-(3-methoxyphenyl)acetamide
CID 27219022
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-(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-(4-chloro-2,5-dimethoxyphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
CID 17427560

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The IUPAC name of 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide (CID 24566039) is 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide.
What is the SMILES notation for 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The canonical SMILES for 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)CC(=O)Nc1cc(OC)c(Cl)cc1OC.
What is the InChIKey of 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
The InChIKey is PPKBYUWTTCUOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClN3O6/c1-4-26(12-21(27)24-14-5-6-17-20(9-14)32-8-7-31-17)13-22(28)25-16-11-18(29-2)15(23)10-19(16)30-3/h5-6,9-11H,4,7-8,12-13H2,1-3H3,(H,24,27)(H,25,28).
What are the key properties of 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide?
2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide has a molecular weight of 463.92 g/mol, XLogP of 3.03, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide is sourced from PubChem (CID 24566039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).