2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

C22H25Cl2N3O4 — CID 55411266

IUPAC2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESCCCN(CC(=O)NCC1COc2ccccc2O1)CC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2N3O4/c1-2-9-27(13-22(29)26-18-8-7-15(23)10-17(18)24)12-21(28)25-11-16-14-30-19-5-3-4-6-20(19)31-16/h3-8,10,16H,2,9,11-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyWFCGOHORZVJXAO-UHFFFAOYSA-N
MW466.37 g/mol
LogP3.60
Rot. Bonds9

About 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide

2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (PubChem CID 55411266) has the molecular formula C22H25Cl2N3O4 and a molecular weight of 466.37 g/mol. Its IUPAC name is 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
PubChem CID55411266
Molecular FormulaC22H25Cl2N3O4
Molecular Weight466.37 g/mol
Exact Mass465.12
IUPAC Name2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
SMILESCCCN(CC(=O)NCC1COc2ccccc2O1)CC(=O)Nc1ccc(Cl)cc1Cl
InChIInChI=1S/C22H25Cl2N3O4/c1-2-9-27(13-22(29)26-18-8-7-15(23)10-17(18)24)12-21(28)25-11-16-14-30-19-5-3-4-6-20(19)31-16/h3-8,10,16H,2,9,11-14H2,1H3,(H,25,28)(H,26,29)
InChIKeyWFCGOHORZVJXAO-UHFFFAOYSA-N
XLogP3.60
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-bromoanilino)-2-oxoethyl]-propylamino]-N-(2,4-dichlorophenyl)acetamide
CID 27246768
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[2-(2-ethylanilino)-2-oxoethyl]-methylamino]acetamide
CID 18087589
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(6-chloro-1,3-benzodioxol-5-yl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(ethyl)amino]acetamide
CID 42927097
N-(2,4-dichlorophenyl)-2-[[2-(N-methylanilino)-2-oxoethyl]-propylamino]acetamide
CID 26599527
2-[N-(benzenesulfonyl)-4-chloro-2-methylanilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073573
N-(2,4-dichlorophenyl)-2-[[2-oxo-2-(1-phenylethylamino)ethyl]-propylamino]acetamide
CID 55354113
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
N-(2,4-dichlorophenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoylamino)-2-oxoethyl]-propylamino]acetamide
CID 27246590
N-(5-chloro-2-fluorophenyl)-2-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl(methyl)amino]acetamide
CID 46562309
2-[[2-[cyclopropylmethyl(methyl)amino]-2-oxoethyl]-propylamino]-N-(2,4-dichlorophenyl)acetamide
CID 60502016
2-(4-chloro-2-methylphenoxy)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 2079986

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The IUPAC name of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide (CID 55411266) is 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide.
What is the SMILES notation for 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The canonical SMILES for 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is CCCN(CC(=O)NCC1COc2ccccc2O1)CC(=O)Nc1ccc(Cl)cc1Cl.
What is the InChIKey of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
The InChIKey is WFCGOHORZVJXAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25Cl2N3O4/c1-2-9-27(13-22(29)26-18-8-7-15(23)10-17(18)24)12-21(28)25-11-16-14-30-19-5-3-4-6-20(19)31-16/h3-8,10,16H,2,9,11-14H2,1H3,(H,25,28)(H,26,29).
What are the key properties of 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide?
2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide has a molecular weight of 466.37 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2,4-dichloroanilino)-2-oxoethyl]-propylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide is sourced from PubChem (CID 55411266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).