N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

C21H21BrN4O3 — CID 36655132

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C21H21BrN4O3/c1-13-10-15(22)8-9-18(13)23-19(27)11-25(3)20(28)12-26-21(29)17-7-5-4-6-16(17)14(2)24-26/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyQQCCJPOQOYTTQO-UHFFFAOYSA-N
MW457.33 g/mol
LogP2.87
Rot. Bonds5

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (PubChem CID 36655132) has the molecular formula C21H21BrN4O3 and a molecular weight of 457.33 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
PubChem CID36655132
Molecular FormulaC21H21BrN4O3
Molecular Weight457.33 g/mol
Exact Mass456.08
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
SMILESCc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1nc(C)c2ccccc2c1=O
InChIInChI=1S/C21H21BrN4O3/c1-13-10-15(22)8-9-18(13)23-19(27)11-25(3)20(28)12-26-21(29)17-7-5-4-6-16(17)14(2)24-26/h4-10H,11-12H2,1-3H3,(H,23,27)
InChIKeyQQCCJPOQOYTTQO-UHFFFAOYSA-N
XLogP2.87
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.33
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-methyl-1-oxophthalazin-2-yl)-N-(2-methylphenyl)acetamide
CID 745849
N-(4-bromo-2-methylphenyl)-2-[methyl-(2-methylsulfanylacetyl)amino]acetamide
CID 17407334
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-methylacetamide
CID 8539797
2-(4-methyl-1-oxophthalazin-2-yl)-N-naphthalen-1-ylacetamide
CID 46518026
2-bromo-N-[2-[[2-(4-bromo-2-methylanilino)-2-oxoethyl]-methylamino]-2-oxoethyl]benzamide
CID 27761796
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(2-chlorophenyl)-N-methylpropanamide
CID 36913449
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N,5-dimethyl-1-phenylpyrazole-3-carboxamide
CID 55757786
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-1-(2-methylpropyl)indole-3-carboxamide
CID 55914201
N-[2-(2,5-dichloroanilino)-2-oxoethyl]-2-(4-methyl-1-oxophthalazin-2-yl)-N-propylacetamide
CID 60602231
3-acetamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methylpropanamide
CID 16583098
4-methyl-2-(2-oxopropyl)phthalazin-1-one
CID 58973560
N-(2-chlorophenyl)-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 51208434

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide (CID 36655132) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is Cc1cc(Br)ccc1NC(=O)CN(C)C(=O)Cn1nc(C)c2ccccc2c1=O.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
The InChIKey is QQCCJPOQOYTTQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O3/c1-13-10-15(22)8-9-18(13)23-19(27)11-25(3)20(28)12-26-21(29)17-7-5-4-6-16(17)14(2)24-26/h4-10H,11-12H2,1-3H3,(H,23,27).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide has a molecular weight of 457.33 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-N-methyl-2-(4-methyl-1-oxophthalazin-2-yl)acetamide is sourced from PubChem (CID 36655132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).