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

C17H22BrN3O3 — CID 113132699

IUPACN-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(C=O)CC1)c1ccc(C)cc1Br
InChIInChI=1S/C17H22BrN3O3/c1-13-3-4-16(15(18)11-13)21(14(2)23)6-5-17(24)20-9-7-19(12-22)8-10-20/h3-4,11-12H,5-10H2,1-2H3
InChIKeyCZFGOISZCBYOIS-UHFFFAOYSA-N
MW396.29 g/mol
LogP1.80
Rot. Bonds5

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

N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide (PubChem CID 113132699) has the molecular formula C17H22BrN3O3 and a molecular weight of 396.29 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide.

Molecular Properties

Compound NameN-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
PubChem CID113132699
Molecular FormulaC17H22BrN3O3
Molecular Weight396.29 g/mol
Exact Mass395.08
IUPAC NameN-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide
SMILESCC(=O)N(CCC(=O)N1CCN(C=O)CC1)c1ccc(C)cc1Br
InChIInChI=1S/C17H22BrN3O3/c1-13-3-4-16(15(18)11-13)21(14(2)23)6-5-17(24)20-9-7-19(12-22)8-10-20/h3-4,11-12H,5-10H2,1-2H3
InChIKeyCZFGOISZCBYOIS-UHFFFAOYSA-N
XLogP1.80
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.29
LogP ≤ 51.80
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-(2-bromo-4-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113132690
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-(4-methylphenyl)acetamide
CID 113123942
N-(4-bromo-3-methylphenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 113178156
N-(2,5-dimethylphenyl)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 113124351
4-[3-(N-ethyl-3-methylanilino)propanoyl]piperazine-1-carbaldehyde
CID 109017934
3-(N-acetyl-2-bromo-4-methylanilino)-N-(2-methylphenyl)propanamide
CID 113132716
N-[3-(4-benzylpiperidin-1-yl)-3-oxopropyl]-N-(2,4-dimethylphenyl)acetamide
CID 113124191
N-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-N-phenylacetamide
CID 113123354
N-(2,5-dichlorophenyl)-N-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]acetamide
CID 113133960
ethyl 4-[3-(N-acetyl-3-methylanilino)propanoyl]piperazine-1-carboxylate
CID 113123786
N-[3-(4-benzylpiperazin-1-yl)-3-oxopropyl]-N-(3-methylphenyl)acetamide
CID 113123776
N-(2-methoxy-5-methylphenyl)-N-[3-(4-methylpiperidin-1-yl)-3-oxopropyl]acetamide
CID 113129537

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
The IUPAC name of N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide (CID 113132699) is N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide.
What is the SMILES notation for N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
The canonical SMILES for N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide is CC(=O)N(CCC(=O)N1CCN(C=O)CC1)c1ccc(C)cc1Br.
What is the InChIKey of N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
The InChIKey is CZFGOISZCBYOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrN3O3/c1-13-3-4-16(15(18)11-13)21(14(2)23)6-5-17(24)20-9-7-19(12-22)8-10-20/h3-4,11-12H,5-10H2,1-2H3.
What are the key properties of N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide?
N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide has a molecular weight of 396.29 g/mol, XLogP of 1.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4-methylphenyl)-N-[3-(4-formylpiperazin-1-yl)-3-oxopropyl]acetamide is sourced from PubChem (CID 113132699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).