2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide

C17H21BrN4O3 — CID 55735509

IUPAC2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(CN1CCN(C(=O)C(=O)NC2CC2)CC1)Nc1ccccc1Br
InChIInChI=1S/C17H21BrN4O3/c18-13-3-1-2-4-14(13)20-15(23)11-21-7-9-22(10-8-21)17(25)16(24)19-12-5-6-12/h1-4,12H,5-11H2,(H,19,24)(H,20,23)
InChIKeyOWJGXKVEQFRYFY-UHFFFAOYSA-N
MW409.28 g/mol
LogP0.81
Rot. Bonds4

About 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide

2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 55735509) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
PubChem CID55735509
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC Name2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(CN1CCN(C(=O)C(=O)NC2CC2)CC1)Nc1ccccc1Br
InChIInChI=1S/C17H21BrN4O3/c18-13-3-1-2-4-14(13)20-15(23)11-21-7-9-22(10-8-21)17(25)16(24)19-12-5-6-12/h1-4,12H,5-11H2,(H,19,24)(H,20,23)
InChIKeyOWJGXKVEQFRYFY-UHFFFAOYSA-N
XLogP0.81
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.28
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-cyclopropyl-2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoacetamide
CID 78881404
N-(2-bromophenyl)-4-[2-(cyclopropylamino)-2-oxoethyl]piperazine-1-carboxamide
CID 86986351
2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 60512931
2-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735131
2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735068
N-(2-bromophenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)acetamide
CID 106673025
4-[2-(cyclopropylamino)-2-oxoethyl]-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 30705203
N-cyclopropyl-2-oxo-2-[4-[2-oxo-2-(thiophen-2-ylmethylamino)ethyl]piperazin-1-yl]acetamide
CID 55735282
N-(2-bromophenyl)-2-(4-hydroxyiminopiperidin-1-yl)acetamide
CID 24705814
N-(2-bromophenyl)-2-[4-(dimethylsulfamoyl)piperazin-1-yl]acetamide
CID 34782547
N-(2-bromophenyl)-2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]acetamide
CID 8930765
N-(2-bromophenyl)-2-[4-methyl-4-(methylamino)piperidin-1-yl]acetamide
CID 115305227

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The IUPAC name of 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide (CID 55735509) is 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide.
What is the SMILES notation for 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The canonical SMILES for 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide is O=C(CN1CCN(C(=O)C(=O)NC2CC2)CC1)Nc1ccccc1Br.
What is the InChIKey of 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The InChIKey is OWJGXKVEQFRYFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c18-13-3-1-2-4-14(13)20-15(23)11-21-7-9-22(10-8-21)17(25)16(24)19-12-5-6-12/h1-4,12H,5-11H2,(H,19,24)(H,20,23).
What are the key properties of 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide has a molecular weight of 409.28 g/mol, XLogP of 0.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 55735509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).