N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

C20H18BrN3O4 — CID 3674967

IUPACN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
SMILESO=C(CN1CC(c2ccccc2)CC1=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C20H18BrN3O4/c21-16-8-18-17(27-12-28-18)6-14(16)9-22-23-19(25)11-24-10-15(7-20(24)26)13-4-2-1-3-5-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
InChIKeyBNPBPAIOXUUEOG-UHFFFAOYSA-N
MW444.29 g/mol
LogP2.64
Rot. Bonds5

About N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide

N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide (PubChem CID 3674967) has the molecular formula C20H18BrN3O4 and a molecular weight of 444.29 g/mol. Its IUPAC name is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide.

Molecular Properties

Compound NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
PubChem CID3674967
Molecular FormulaC20H18BrN3O4
Molecular Weight444.29 g/mol
Exact Mass443.05
IUPAC NameN-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
SMILESO=C(CN1CC(c2ccccc2)CC1=O)NN=Cc1cc2c(cc1Br)OCO2
InChIInChI=1S/C20H18BrN3O4/c21-16-8-18-17(27-12-28-18)6-14(16)9-22-23-19(25)11-24-10-15(7-20(24)26)13-4-2-1-3-5-13/h1-6,8-9,15H,7,10-12H2,(H,23,25)
InChIKeyBNPBPAIOXUUEOG-UHFFFAOYSA-N
XLogP2.64
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.29
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 27153975
2-(2-oxo-4-phenylpyrrolidin-1-yl)-N-[(E)-(2-oxo-1H-quinolin-3-yl)methylideneamino]acetamide
CID 135606314
N-[(E)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 135685437
N-[(2,4-dichloro-5-nitrophenyl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 5079637
N-[(4-methoxyphenyl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 1237733
N-[(Z)-(3,5-dichloro-2-methoxyphenyl)methylideneamino]-2-[(4R)-2-oxo-4-phenylpyrrolidin-1-yl]acetamide
CID 27003765
N,N'-bis[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]hexanediamide
CID 6162466
N-benzyl-N'-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]oxamide
CID 21229411
2-[5-[(Z)-[[2-[(4S)-2-oxo-4-phenylpyrrolidin-1-yl]acetyl]hydrazinylidene]methyl]furan-2-yl]benzoic acid
CID 5436423
(3S,4S)-N-[(Z)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-oxo-4-phenylpyrrolidine-3-carboxamide
CID 92913497
N-[(E)-(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(3,4-dimethoxyphenyl)acetamide
CID 39876586
N-(2-ethylphenyl)-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide
CID 4198758

Frequently Asked Questions

What is the IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
The IUPAC name of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide (CID 3674967) is N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide.
What is the SMILES notation for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
The canonical SMILES for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide is O=C(CN1CC(c2ccccc2)CC1=O)NN=Cc1cc2c(cc1Br)OCO2.
What is the InChIKey of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
The InChIKey is BNPBPAIOXUUEOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O4/c21-16-8-18-17(27-12-28-18)6-14(16)9-22-23-19(25)11-24-10-15(7-20(24)26)13-4-2-1-3-5-13/h1-6,8-9,15H,7,10-12H2,(H,23,25).
What are the key properties of N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide?
N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide has a molecular weight of 444.29 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-bromo-1,3-benzodioxol-5-yl)methylideneamino]-2-(2-oxo-4-phenylpyrrolidin-1-yl)acetamide is sourced from PubChem (CID 3674967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).