2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide

C20H22Cl2N2O3 — CID 8791765

IUPAC2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H22Cl2N2O3/c1-3-24(10-19(25)23-18-8-16(21)5-4-13(18)2)9-14-6-17(22)7-15-11-26-12-27-20(14)15/h4-8H,3,9-12H2,1-2H3,(H,23,25)
InChIKeyQICIYDASGGOQDZ-UHFFFAOYSA-N
MW409.31 g/mol
LogP4.63
Rot. Bonds6

About 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide (PubChem CID 8791765) has the molecular formula C20H22Cl2N2O3 and a molecular weight of 409.31 g/mol. Its IUPAC name is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
PubChem CID8791765
Molecular FormulaC20H22Cl2N2O3
Molecular Weight409.31 g/mol
Exact Mass408.10
IUPAC Name2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)Cc1cc(Cl)cc2c1OCOC2
InChIInChI=1S/C20H22Cl2N2O3/c1-3-24(10-19(25)23-18-8-16(21)5-4-13(18)2)9-14-6-17(22)7-15-11-26-12-27-20(14)15/h4-8H,3,9-12H2,1-2H3,(H,23,25)
InChIKeyQICIYDASGGOQDZ-UHFFFAOYSA-N
XLogP4.63
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.31
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-propylamino]-N-(2-methylphenyl)acetamide
CID 8810048
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-methylamino]-N-(2,6-dichlorophenyl)acetamide
CID 9286967
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
CID 24565572
N-(5-chloro-2-methylphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115573461
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8780400
2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8745492
2-[1,3-benzodioxol-5-ylmethyl(ethyl)amino]-N-(5-chloro-2-fluorophenyl)acetamide
CID 46508552
2-[[2-(benzhydrylamino)-2-oxoethyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 16554961
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(3-fluorophenyl)acetamide
CID 8780475
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18135124
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
CID 24565573
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11933395

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide?
The IUPAC name of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide (CID 8791765) is 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide.
What is the SMILES notation for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide?
The canonical SMILES for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)Cc1cc(Cl)cc2c1OCOC2.
What is the InChIKey of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide?
The InChIKey is QICIYDASGGOQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3/c1-3-24(10-19(25)23-18-8-16(21)5-4-13(18)2)9-14-6-17(22)7-15-11-26-12-27-20(14)15/h4-8H,3,9-12H2,1-2H3,(H,23,25).
What are the key properties of 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide?
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide has a molecular weight of 409.31 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide is sourced from PubChem (CID 8791765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).