2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide

C14H16BrN3O3 — CID 112991795

IUPAC2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
SMILESO=CN1CCN(C(=O)CNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H16BrN3O3/c15-12-4-2-1-3-11(12)14(21)16-9-13(20)18-7-5-17(10-19)6-8-18/h1-4,10H,5-9H2,(H,16,21)
InChIKeyQTYASLKKTQKMSM-UHFFFAOYSA-N
MW354.20 g/mol
LogP0.48
Rot. Bonds4

About 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide

2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide (PubChem CID 112991795) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide.

Molecular Properties

Compound Name2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
PubChem CID112991795
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
SMILESO=CN1CCN(C(=O)CNC(=O)c2ccccc2Br)CC1
InChIInChI=1S/C14H16BrN3O3/c15-12-4-2-1-3-11(12)14(21)16-9-13(20)18-7-5-17(10-19)6-8-18/h1-4,10H,5-9H2,(H,16,21)
InChIKeyQTYASLKKTQKMSM-UHFFFAOYSA-N
XLogP0.48
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-[2-(4-hydroxy-3-methylpiperidin-1-yl)-2-oxoethyl]benzamide
CID 114680413
2-(2-fluorophenyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]acetamide
CID 112991834
4-(dimethylsulfamoyl)-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide
CID 112991821
2-chloro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708781
2-(2-bromophenyl)-N-(2-oxo-2-pyrrolidin-1-ylethyl)acetamide
CID 112990865
2-bromo-N-[2-[4-(2-bromobenzoyl)piperazin-1-yl]ethyl]benzamide
CID 4197807
2-bromo-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 18106416
methyl N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]carbamate
CID 112991841
2-bromo-6-fluoro-N-(2-oxo-2-piperidin-1-ylethyl)benzamide
CID 115678936
ethyl 4-[2-[(2-chlorobenzoyl)amino]acetyl]piperazine-1-carboxylate
CID 2622961
2-chloro-N-[2-oxo-2-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]ethyl]benzamide
CID 30543359
2-methyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 28708758

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide?
The IUPAC name of 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide (CID 112991795) is 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide.
What is the SMILES notation for 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide?
The canonical SMILES for 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide is O=CN1CCN(C(=O)CNC(=O)c2ccccc2Br)CC1.
What is the InChIKey of 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide?
The InChIKey is QTYASLKKTQKMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c15-12-4-2-1-3-11(12)14(21)16-9-13(20)18-7-5-17(10-19)6-8-18/h1-4,10H,5-9H2,(H,16,21).
What are the key properties of 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide?
2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide has a molecular weight of 354.20 g/mol, XLogP of 0.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[2-(4-formylpiperazin-1-yl)-2-oxoethyl]benzamide is sourced from PubChem (CID 112991795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).