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

C17H21BrN4O3 — CID 60512931

IUPAC2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(CN1CCN(C(=O)C(=O)NC2CC2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN4O3/c18-12-1-3-13(4-2-12)19-15(23)11-21-7-9-22(10-8-21)17(25)16(24)20-14-5-6-14/h1-4,14H,5-11H2,(H,19,23)(H,20,24)
InChIKeyUQFHDCDSXFSPLO-UHFFFAOYSA-N
MW409.28 g/mol
LogP0.81
Rot. Bonds4

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

2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide (PubChem CID 60512931) has the molecular formula C17H21BrN4O3 and a molecular weight of 409.28 g/mol. Its IUPAC name is 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide.

Molecular Properties

Compound Name2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
PubChem CID60512931
Molecular FormulaC17H21BrN4O3
Molecular Weight409.28 g/mol
Exact Mass408.08
IUPAC Name2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
SMILESO=C(CN1CCN(C(=O)C(=O)NC2CC2)CC1)Nc1ccc(Br)cc1
InChIInChI=1S/C17H21BrN4O3/c18-12-1-3-13(4-2-12)19-15(23)11-21-7-9-22(10-8-21)17(25)16(24)20-14-5-6-14/h1-4,14H,5-11H2,(H,19,23)(H,20,24)
InChIKeyUQFHDCDSXFSPLO-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

2-[4-[2-(4-chloroanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735068
2-[4-[2-(2-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735509
(2S)-N-(4-bromophenyl)-2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 30998316
N-cyclopropyl-2-[4-[2-(2-fluoroanilino)-2-oxoethyl]piperazin-1-yl]-2-oxoacetamide
CID 78881404
N-[4-(4-bromophenyl)sulfanylphenyl]-2-[4-(cyclopropanecarbonyl)piperazin-1-yl]acetamide
CID 17426326
N-(4-bromophenyl)-2-[4-(oxolane-2-carbonyl)piperazin-1-yl]acetamide
CID 6464785
2-[4-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735131
2-[1-[2-(4-bromoanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611369
N-(4-bromophenyl)-2-[4-(piperidin-4-ylmethyl)piperazin-1-yl]acetamide
CID 120853962
N-(4-bromophenyl)-2-(3-hydroxypyrrolidin-1-yl)acetamide
CID 62916119
N-(4-bromophenyl)-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 34773243
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-N-cyclopropyl-2-oxoacetamide
CID 55735167

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The IUPAC name of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide (CID 60512931) is 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide.
What is the SMILES notation for 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The canonical SMILES for 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide is O=C(CN1CCN(C(=O)C(=O)NC2CC2)CC1)Nc1ccc(Br)cc1.
What is the InChIKey of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
The InChIKey is UQFHDCDSXFSPLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrN4O3/c18-12-1-3-13(4-2-12)19-15(23)11-21-7-9-22(10-8-21)17(25)16(24)20-14-5-6-14/h1-4,14H,5-11H2,(H,19,23)(H,20,24).
What are the key properties of 2-[4-[2-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide?
2-[4-[2-(4-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-(4-bromoanilino)-2-oxoethyl]piperazin-1-yl]-N-cyclopropyl-2-oxoacetamide is sourced from PubChem (CID 60512931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).