2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide

C23H29BrN4O2 — CID 24596402

IUPAC2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(CC(=O)NCc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C23H29BrN4O2/c1-17-8-9-21(20(24)14-17)26-23(30)18(2)28-12-10-27(11-13-28)16-22(29)25-15-19-6-4-3-5-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyQMGYQVCYJQVIFS-UHFFFAOYSA-N
MW473.42 g/mol
LogP3.02
Rot. Bonds7

About 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide

2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide (PubChem CID 24596402) has the molecular formula C23H29BrN4O2 and a molecular weight of 473.42 g/mol. Its IUPAC name is 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide.

Molecular Properties

Compound Name2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide
PubChem CID24596402
Molecular FormulaC23H29BrN4O2
Molecular Weight473.42 g/mol
Exact Mass472.15
IUPAC Name2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide
SMILESCc1ccc(NC(=O)C(C)N2CCN(CC(=O)NCc3ccccc3)CC2)c(Br)c1
InChIInChI=1S/C23H29BrN4O2/c1-17-8-9-21(20(24)14-17)26-23(30)18(2)28-12-10-27(11-13-28)16-22(29)25-15-19-6-4-3-5-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,25,29)(H,26,30)
InChIKeyQMGYQVCYJQVIFS-UHFFFAOYSA-N
XLogP3.02
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methylphenyl)propanamide
CID 30637178
(2S)-N-(2-bromo-4-methylphenyl)-2-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazin-1-yl]propanamide
CID 30739088
N-(2-bromo-4-methylphenyl)-2-[4-(2-phenoxyethyl)piperazin-1-yl]propanamide
CID 55432352
2-[4-(2-anilino-2-oxoethyl)piperazin-1-yl]-N-(2,4-dimethylphenyl)propanamide
CID 51334142
(2R)-2-(4-benzylpiperazin-1-yl)-N-(2,4-dimethylphenyl)propanamide
CID 9275187
N-benzyl-2-(4-propan-2-ylpiperazin-1-yl)acetamide
CID 30636979
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-methoxy-5-nitrophenyl)propanamide
CID 55494767
N-benzyl-2-[4-(1-oxo-1-phenylpropan-2-yl)piperazin-1-yl]acetamide;hydrochloride
CID 141035294
(2S)-N-benzyl-2-[4-[2-(2-ethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8773224
(2R)-N-benzyl-2-[4-[2-(2-chloroanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 9434357
N-(2-bromo-4-methylphenyl)-2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]propanamide
CID 55432438
N-(2-bromo-4-methylphenyl)-2-(4-methylpiperidin-1-yl)propanamide
CID 46631156

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide?
The IUPAC name of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide (CID 24596402) is 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide.
What is the SMILES notation for 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide?
The canonical SMILES for 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide is Cc1ccc(NC(=O)C(C)N2CCN(CC(=O)NCc3ccccc3)CC2)c(Br)c1.
What is the InChIKey of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide?
The InChIKey is QMGYQVCYJQVIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN4O2/c1-17-8-9-21(20(24)14-17)26-23(30)18(2)28-12-10-27(11-13-28)16-22(29)25-15-19-6-4-3-5-7-19/h3-9,14,18H,10-13,15-16H2,1-2H3,(H,25,29)(H,26,30).
What are the key properties of 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide?
2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide has a molecular weight of 473.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-(benzylamino)-2-oxoethyl]piperazin-1-yl]-N-(2-bromo-4-methylphenyl)propanamide is sourced from PubChem (CID 24596402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).