N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

C20H20BrClN2O4 — CID 27010123

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H20BrClN2O4/c1-12-7-14(21)3-4-16(12)24-19(26)11-23-18(25)10-13-8-15(22)20-17(9-13)27-5-2-6-28-20/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyVUQQHVCSOURBHX-UHFFFAOYSA-N
MW467.75 g/mol
LogP3.87
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (PubChem CID 27010123) has the molecular formula C20H20BrClN2O4 and a molecular weight of 467.75 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
PubChem CID27010123
Molecular FormulaC20H20BrClN2O4
Molecular Weight467.75 g/mol
Exact Mass466.03
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C20H20BrClN2O4/c1-12-7-14(21)3-4-16(12)24-19(26)11-23-18(25)10-13-8-15(22)20-17(9-13)27-5-2-6-28-20/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,23,25)(H,24,26)
InChIKeyVUQQHVCSOURBHX-UHFFFAOYSA-N
XLogP3.87
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]acetamide
CID 27015953
N-(2-acetylphenyl)-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide
CID 34805930
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylacetamide
CID 31978276
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[2-methyl-5-(phenylcarbamoylamino)phenyl]acetamide
CID 55762905
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 18266542
2-[[2-(azocan-1-ium-1-yl)acetyl]amino]-N-(4-bromo-2-methylphenyl)acetamide
CID 8583622
N-(4-bromo-2-methylphenyl)-2-[[2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)acetyl]amino]acetamide
CID 2606649
2-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 51276808
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3,4,5-trichloropyridine-2-carboxamide
CID 16548195
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(3-chlorophenyl)methyl]acetamide
CID 24524666
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N'-[2-(4-methylanilino)acetyl]acetohydrazide
CID 18206093
2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-cyclopropylacetamide
CID 27005607

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide (CID 27010123) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)Cc1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
The InChIKey is VUQQHVCSOURBHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrClN2O4/c1-12-7-14(21)3-4-16(12)24-19(26)11-23-18(25)10-13-8-15(22)20-17(9-13)27-5-2-6-28-20/h3-4,7-9H,2,5-6,10-11H2,1H3,(H,23,25)(H,24,26).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide has a molecular weight of 467.75 g/mol, XLogP of 3.87, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)acetamide is sourced from PubChem (CID 27010123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).