N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide

C21H23BrClN3O4 — CID 24565572

IUPACN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H23BrClN3O4/c1-3-26(11-20(27)24-16-8-14(23)5-4-13(16)2)12-21(28)25-17-10-19-18(9-15(17)22)29-6-7-30-19/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNOOJTSGZXRPSRX-UHFFFAOYSA-N
MW496.79 g/mol
LogP4.08
Rot. Bonds7

About N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide

N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide (PubChem CID 24565572) has the molecular formula C21H23BrClN3O4 and a molecular weight of 496.79 g/mol. Its IUPAC name is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide.

Molecular Properties

Compound NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
PubChem CID24565572
Molecular FormulaC21H23BrClN3O4
Molecular Weight496.79 g/mol
Exact Mass495.06
IUPAC NameN-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
SMILESCCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cc2c(cc1Br)OCCO2
InChIInChI=1S/C21H23BrClN3O4/c1-3-26(11-20(27)24-16-8-14(23)5-4-13(16)2)12-21(28)25-17-10-19-18(9-15(17)22)29-6-7-30-19/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,24,27)(H,25,28)
InChIKeyNOOJTSGZXRPSRX-UHFFFAOYSA-N
XLogP4.08
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.79
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,4-dimethylphenyl)acetamide
CID 8780400
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-(5-chloro-2-fluoroanilino)acetamide
CID 46700605
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(3-methyl-1,2-oxazol-5-yl)acetamide
CID 18135124
N-(5-chloro-2-methylphenyl)-2-[ethyl(3-hydroxypropyl)amino]acetamide
CID 115573461
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-(3-fluorophenyl)acetamide
CID 8780475
N-(4-chloro-2,5-dimethoxyphenyl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide
CID 24565573
2-[[2-(benzhydrylamino)-2-oxoethyl]-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 16554961
N-(5-chloro-2-methylphenyl)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17492812
2-[[2-(3-chloro-4-methylanilino)-2-oxoethyl]-ethylamino]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)acetamide
CID 9030490
2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]-N-[(1S,2S,3S)-2,3-dimethylcyclohexyl]acetamide
CID 11933395
2-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl-ethylamino]-N-(5-chloro-2-methylphenyl)acetamide
CID 8791765
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[ethyl-[(3-fluoro-4-methoxyphenyl)methyl]amino]acetamide
CID 24567817

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide?
The IUPAC name of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide (CID 24565572) is N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide.
What is the SMILES notation for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide?
The canonical SMILES for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide is CCN(CC(=O)Nc1cc(Cl)ccc1C)CC(=O)Nc1cc2c(cc1Br)OCCO2.
What is the InChIKey of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide?
The InChIKey is NOOJTSGZXRPSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4/c1-3-26(11-20(27)24-16-8-14(23)5-4-13(16)2)12-21(28)25-17-10-19-18(9-15(17)22)29-6-7-30-19/h4-5,8-10H,3,6-7,11-12H2,1-2H3,(H,24,27)(H,25,28).
What are the key properties of N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide?
N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide has a molecular weight of 496.79 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)-2-[[2-(5-chloro-2-methylanilino)-2-oxoethyl]-ethylamino]acetamide is sourced from PubChem (CID 24565572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).