4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide

C21H20ClN3O4 — CID 38956339

IUPAC4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C21H20ClN3O4/c1-24(2)21(29)15-7-8-16(22)17(11-15)23-20(28)14-5-3-13(4-6-14)12-25-18(26)9-10-19(25)27/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyOQQGKZLWRYRUAL-UHFFFAOYSA-N
MW413.86 g/mol
LogP2.94
Rot. Bonds5

About 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide

4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide (PubChem CID 38956339) has the molecular formula C21H20ClN3O4 and a molecular weight of 413.86 g/mol. Its IUPAC name is 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide
PubChem CID38956339
Molecular FormulaC21H20ClN3O4
Molecular Weight413.86 g/mol
Exact Mass413.11
IUPAC Name4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide
SMILESCN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c1
InChIInChI=1S/C21H20ClN3O4/c1-24(2)21(29)15-7-8-16(22)17(11-15)23-20(28)14-5-3-13(4-6-14)12-25-18(26)9-10-19(25)27/h3-8,11H,9-10,12H2,1-2H3,(H,23,28)
InChIKeyOQQGKZLWRYRUAL-UHFFFAOYSA-N
XLogP2.94
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.86
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-acetamidobenzoyl)amino]-4-chloro-N,N-dimethylbenzamide
CID 38957858
N-(2-acetamido-5-chlorophenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 47086337
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-3,4-difluorobenzamide
CID 38956363
N-(2,5-dibromophenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 39166499
N-[2-[[acetyl(methyl)amino]methyl]phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 39277380
N-[3-[(dimethylamino)methyl]phenyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 86931987
N-(2,5-dichlorophenyl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 28633234
N-[2-(3,4-dichlorophenyl)propan-2-yl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 49149193
N-(4-chloro-2-pyrrol-1-ylphenyl)-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzamide
CID 56530350
N-[2-chloro-5-[methyl(propan-2-yl)carbamoyl]phenyl]-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 60617618
N-[2-chloro-5-(dimethylcarbamoyl)phenyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
CID 55669763
4-chloro-N,N-dimethyl-3-[[2-(methylamino)acetyl]amino]benzamide
CID 43697266

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide?
The IUPAC name of 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide (CID 38956339) is 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide.
What is the SMILES notation for 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide?
The canonical SMILES for 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide is CN(C)C(=O)c1ccc(Cl)c(NC(=O)c2ccc(CN3C(=O)CCC3=O)cc2)c1.
What is the InChIKey of 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide?
The InChIKey is OQQGKZLWRYRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O4/c1-24(2)21(29)15-7-8-16(22)17(11-15)23-20(28)14-5-3-13(4-6-14)12-25-18(26)9-10-19(25)27/h3-8,11H,9-10,12H2,1-2H3,(H,23,28).
What are the key properties of 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide?
4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide has a molecular weight of 413.86 g/mol, XLogP of 2.94, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]amino]-N,N-dimethylbenzamide is sourced from PubChem (CID 38956339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).