3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide

C21H23ClN2O4 — CID 25161961

IUPAC3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-2-24(21(26)10-7-15-5-3-4-6-17(15)22)14-20(25)23-16-8-9-18-19(13-16)28-12-11-27-18/h3-6,8-9,13H,2,7,10-12,14H2,1H3,(H,23,25)
InChIKeyNHWMGWQLRSVWLL-UHFFFAOYSA-N
MW402.88 g/mol
LogP3.53
Rot. Bonds7

About 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide

3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide (PubChem CID 25161961) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide
PubChem CID25161961
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide
SMILESCCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccccc1Cl
InChIInChI=1S/C21H23ClN2O4/c1-2-24(21(26)10-7-15-5-3-4-6-17(15)22)14-20(25)23-16-8-9-18-19(13-16)28-12-11-27-18/h3-6,8-9,13H,2,7,10-12,14H2,1H3,(H,23,25)
InChIKeyNHWMGWQLRSVWLL-UHFFFAOYSA-N
XLogP3.53
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(2-aminophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide;hydrochloride
CID 120608076
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-(1H-indol-3-yl)propanamide
CID 27833488
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-4-methylpentanamide
CID 43008615
3-(2-chlorophenyl)-N-ethyl-N-[2-(3-methoxyanilino)-2-oxoethyl]propanamide
CID 34778531
3,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 27833523
N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-3-methylbut-2-enamide
CID 43053110
2-bromo-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylbenzamide
CID 4786420
2,5-dichloro-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylthiophene-3-carboxamide
CID 27833583
2-(cyclopropylmethylamino)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylacetamide;hydrochloride
CID 119682035
4-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-ethylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120672229
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
2-amino-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethyl-2-methylpentanamide
CID 119682062

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide?
The IUPAC name of 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide (CID 25161961) is 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide?
The canonical SMILES for 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide is CCN(CC(=O)Nc1ccc2c(c1)OCCO2)C(=O)CCc1ccccc1Cl.
What is the InChIKey of 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide?
The InChIKey is NHWMGWQLRSVWLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-2-24(21(26)10-7-15-5-3-4-6-17(15)22)14-20(25)23-16-8-9-18-19(13-16)28-12-11-27-18/h3-6,8-9,13H,2,7,10-12,14H2,1H3,(H,23,25).
What are the key properties of 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide?
3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide has a molecular weight of 402.88 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-oxoethyl]-N-ethylpropanamide is sourced from PubChem (CID 25161961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).