N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide

C21H20BrN3O4 — CID 27781558

IUPACN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-13-10-16(22)6-7-17(13)24-18(26)11-23-21(29)15-4-2-14(3-5-15)12-25-19(27)8-9-20(25)28/h2-7,10H,8-9,11-12H2,1H3,(H,23,29)(H,24,26)
InChIKeyHPWSDIBSCIJWCY-UHFFFAOYSA-N
MW458.31 g/mol
LogP2.78
Rot. Bonds6

About N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide (PubChem CID 27781558) has the molecular formula C21H20BrN3O4 and a molecular weight of 458.31 g/mol. Its IUPAC name is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide.

Molecular Properties

Compound NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
PubChem CID27781558
Molecular FormulaC21H20BrN3O4
Molecular Weight458.31 g/mol
Exact Mass457.06
IUPAC NameN-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
SMILESCc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H20BrN3O4/c1-13-10-16(22)6-7-17(13)24-18(26)11-23-21(29)15-4-2-14(3-5-15)12-25-19(27)8-9-20(25)28/h2-7,10H,8-9,11-12H2,1H3,(H,23,29)(H,24,26)
InChIKeyHPWSDIBSCIJWCY-UHFFFAOYSA-N
XLogP2.78
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.31
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(methoxymethyl)benzamide
CID 17439988
N-(2,5-dibromophenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 39166499
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-(2-oxoimidazolidin-1-yl)benzamide
CID 46682517
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]cyclopentene-1-carboxamide
CID 71918952
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-2,4,6-trimethylbenzamide
CID 112761213
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)benzamide
CID 48666981
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-5-chloro-3-methyl-1-[(4-methylphenyl)methyl]pyrazole-4-carboxamide
CID 27781347
4-[(6-bromo-2-oxo-3,4-dihydroquinolin-1-yl)methyl]-N-hydroxybenzamide
CID 164609818
2-benzamido-N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]benzamide
CID 26549746
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-(methylsulfonylmethyl)benzamide
CID 27781579
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-3-methyl-4-(tetrazol-1-yl)benzamide
CID 55616644

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?
The IUPAC name of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide (CID 27781558) is N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide.
What is the SMILES notation for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?
The canonical SMILES for N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide is Cc1cc(Br)ccc1NC(=O)CNC(=O)c1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?
The InChIKey is HPWSDIBSCIJWCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O4/c1-13-10-16(22)6-7-17(13)24-18(26)11-23-21(29)15-4-2-14(3-5-15)12-25-19(27)8-9-20(25)28/h2-7,10H,8-9,11-12H2,1H3,(H,23,29)(H,24,26).
What are the key properties of N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide?
N-[2-(4-bromo-2-methylanilino)-2-oxoethyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide has a molecular weight of 458.31 g/mol, XLogP of 2.78, 6 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]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide is sourced from PubChem (CID 27781558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).