N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

C21H20BrN3O3 — CID 4571286

IUPACN-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C21H20BrN3O3/c1-13-9-16(22)7-8-18(13)24-19(26)11-23-20(27)12-25-14(2)10-15-5-3-4-6-17(15)21(25)28/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBTBIIUUFJDSZCY-UHFFFAOYSA-N
MW442.31 g/mol
LogP3.14
Rot. Bonds5

About N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide

N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (PubChem CID 4571286) has the molecular formula C21H20BrN3O3 and a molecular weight of 442.31 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
PubChem CID4571286
Molecular FormulaC21H20BrN3O3
Molecular Weight442.31 g/mol
Exact Mass441.07
IUPAC NameN-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O
InChIInChI=1S/C21H20BrN3O3/c1-13-9-16(22)7-8-18(13)24-19(26)11-23-20(27)12-25-14(2)10-15-5-3-4-6-17(15)21(25)28/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,26)
InChIKeyBTBIIUUFJDSZCY-UHFFFAOYSA-N
XLogP3.14
TPSA80.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.31
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-methoxyphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 15993533
N-(2,4-dimethoxyphenyl)-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 5058844
N-(4-bromo-2-methylphenyl)-2-[[2-(2,2-dioxo-2lambda6-thia-3-azatricyclo[6.3.1.04,12]dodeca-1(11),4,6,8(12),9-pentaen-3-yl)acetyl]amino]acetamide
CID 4823636
N-(4-bromo-2-methylphenyl)-2-[[2-(3-oxo-1,4-benzothiazin-4-yl)acetyl]amino]acetamide
CID 17439537
2-(3-methyl-1-oxoisoquinolin-2-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 126478767
N-cyclohexyl-N-methyl-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide
CID 4571287
N-(4-bromo-2-methylphenyl)-2-[[2-(4-oxo-1,3-thiazolidin-3-yl)acetyl]amino]acetamide
CID 17431416
N-[3-(azepan-1-ium-1-yl)propyl]-2-(3-methyl-1-oxoisoquinolin-2-yl)acetamide
CID 5015970
1-benzyl-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,5-dimethylpyrrole-3-carboxamide
CID 34400540
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(3-ethyl-2-oxobenzimidazol-1-yl)propanamide
CID 27781697
N-(4-chloro-2-methylphenyl)-2-(2-methylindol-1-yl)acetamide
CID 4150176
N-(4-bromo-2-methylphenyl)-2-naphthalen-1-yloxyacetamide
CID 1325558

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide (CID 4571286) is N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)Cn1c(C)cc2ccccc2c1=O.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
The InChIKey is BTBIIUUFJDSZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O3/c1-13-9-16(22)7-8-18(13)24-19(26)11-23-20(27)12-25-14(2)10-15-5-3-4-6-17(15)21(25)28/h3-10H,11-12H2,1-2H3,(H,23,27)(H,24,26).
What are the key properties of N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide?
N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide has a molecular weight of 442.31 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2-[[2-(3-methyl-1-oxoisoquinolin-2-yl)acetyl]amino]acetamide is sourced from PubChem (CID 4571286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).