N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide

C16H20BrN3O3 — CID 113178156

IUPACN-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
SMILESCC(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H20BrN3O3/c1-12-9-14(3-4-15(12)17)20(13(2)22)10-16(23)19-7-5-18(11-21)6-8-19/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyQJEDGJDARCOICR-UHFFFAOYSA-N
MW382.26 g/mol
LogP1.41
Rot. Bonds4

About N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide

N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide (PubChem CID 113178156) has the molecular formula C16H20BrN3O3 and a molecular weight of 382.26 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
PubChem CID113178156
Molecular FormulaC16H20BrN3O3
Molecular Weight382.26 g/mol
Exact Mass381.07
IUPAC NameN-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
SMILESCC(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(Br)c(C)c1
InChIInChI=1S/C16H20BrN3O3/c1-12-9-14(3-4-15(12)17)20(13(2)22)10-16(23)19-7-5-18(11-21)6-8-19/h3-4,9,11H,5-8,10H2,1-2H3
InChIKeyQJEDGJDARCOICR-UHFFFAOYSA-N
XLogP1.41
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.26
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(4-bromo-3-methylphenyl)-N-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113178154
N-[4-(dimethylamino)phenyl]-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113176665
N-(4-chlorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113171494
N-(4-tert-butylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113170567
N-(4-bromo-3-methylphenyl)-N-[2-(3-methylpiperidin-1-yl)-2-oxoethyl]acetamide
CID 113178178
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N-(3-methoxyphenyl)acetamide
CID 113173316
N-(3-bromo-4-methylphenyl)-N-(2-oxo-2-piperidin-1-ylethyl)acetamide
CID 113173034
N-(2,5-dichlorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113179693
N-(2,6-difluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113181393
4-[3-(4-bromo-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017909
N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113132699
N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]-N-[(2-methylphenyl)methyl]acetamide
CID 113161375

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide?
The IUPAC name of N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide (CID 113178156) is N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide is CC(=O)N(CC(=O)N1CCN(C=O)CC1)c1ccc(Br)c(C)c1.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide?
The InChIKey is QJEDGJDARCOICR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O3/c1-12-9-14(3-4-15(12)17)20(13(2)22)10-16(23)19-7-5-18(11-21)6-8-19/h3-4,9,11H,5-8,10H2,1-2H3.
What are the key properties of N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide?
N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide has a molecular weight of 382.26 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide is sourced from PubChem (CID 113178156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).