N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide

C16H21BrN2O2 — CID 108958504

IUPACN-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)C(C)(C)C(=O)N1CCCC1
InChIInChI=1S/C16H21BrN2O2/c1-11-10-12(17)6-7-13(11)18-14(20)16(2,3)15(21)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyILQWPBKWONUZLH-UHFFFAOYSA-N
MW353.26 g/mol
LogP3.34
Rot. Bonds3

About N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide

N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide (PubChem CID 108958504) has the molecular formula C16H21BrN2O2 and a molecular weight of 353.26 g/mol. Its IUPAC name is N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide.

Molecular Properties

Compound NameN-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
PubChem CID108958504
Molecular FormulaC16H21BrN2O2
Molecular Weight353.26 g/mol
Exact Mass352.08
IUPAC NameN-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
SMILESCc1cc(Br)ccc1NC(=O)C(C)(C)C(=O)N1CCCC1
InChIInChI=1S/C16H21BrN2O2/c1-11-10-12(17)6-7-13(11)18-14(20)16(2,3)15(21)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20)
InChIKeyILQWPBKWONUZLH-UHFFFAOYSA-N
XLogP3.34
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.26
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-(4-methylpiperidin-1-yl)-3-oxopropanamide
CID 108959255
N-(4-bromo-2-methylphenyl)-3-(4-ethylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanamide
CID 108960985
N-(5-chloro-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide
CID 108958458
3-(azepan-1-yl)-N-(3-bromo-4-methylphenyl)-2,2-dimethyl-3-oxopropanamide
CID 108967044
N-(4-bromo-2-methylphenyl)-N'-cyclohexyl-2,2-dimethylpropanediamide
CID 108959069
1-(azepan-1-yl)-2-(4-bromo-2-methylanilino)ethanone
CID 28572456
N-(2,4-dichlorophenyl)-2,2-dimethyl-3-oxo-3-piperidin-1-ylpropanamide
CID 108958896
N-(4-chloro-2-methylphenyl)-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959913
N-(4-bromo-2-methylphenyl)-2,2-dimethylbutanamide
CID 4634905
ethyl 4-[3-(2,4-dimethylanilino)-2,2-dimethyl-3-oxopropanoyl]piperazine-1-carboxylate
CID 108965347
N-(4-bromo-2-methylphenyl)-3,3,3-trifluoro-2-hydroxy-2-methylpropanamide
CID 22287259
2-amino-N-(4-bromo-2-methylphenyl)-2-cyclopropylpropanamide
CID 60866775

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide?
The IUPAC name of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide (CID 108958504) is N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide.
What is the SMILES notation for N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide?
The canonical SMILES for N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide is Cc1cc(Br)ccc1NC(=O)C(C)(C)C(=O)N1CCCC1.
What is the InChIKey of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide?
The InChIKey is ILQWPBKWONUZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21BrN2O2/c1-11-10-12(17)6-7-13(11)18-14(20)16(2,3)15(21)19-8-4-5-9-19/h6-7,10H,4-5,8-9H2,1-3H3,(H,18,20).
What are the key properties of N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide?
N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide has a molecular weight of 353.26 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-methylphenyl)-2,2-dimethyl-3-oxo-3-pyrrolidin-1-ylpropanamide is sourced from PubChem (CID 108958504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).