N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide

C22H27BrN4O2 — CID 2925551

IUPACN-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCN2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C22H27BrN4O2/c1-17-15-19(7-8-20(17)23)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,24,28)(H,25,29)
InChIKeyWJLQVYHQGJMRSK-UHFFFAOYSA-N
MW459.39 g/mol
LogP2.63
Rot. Bonds6

About N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide

N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide (PubChem CID 2925551) has the molecular formula C22H27BrN4O2 and a molecular weight of 459.39 g/mol. Its IUPAC name is N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide.

Molecular Properties

Compound NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide
PubChem CID2925551
Molecular FormulaC22H27BrN4O2
Molecular Weight459.39 g/mol
Exact Mass458.13
IUPAC NameN-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide
SMILESCc1cc(NC(=O)C(=O)NCCN2CCN(Cc3ccccc3)CC2)ccc1Br
InChIInChI=1S/C22H27BrN4O2/c1-17-15-19(7-8-20(17)23)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,24,28)(H,25,29)
InChIKeyWJLQVYHQGJMRSK-UHFFFAOYSA-N
XLogP2.63
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.39
LogP ≤ 52.63
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-benzylpiperazin-1-yl)-N-(4-bromo-3-methylphenyl)-2-oxoacetamide
CID 108517021
N'-(3,4-dimethylphenyl)-N-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]oxamide
CID 42268919
N'-(4-bromophenyl)-N-[2-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]ethyl]oxamide
CID 5038681
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2-bromobenzamide
CID 14762566
N'-(3-fluoro-4-methylphenyl)-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]oxamide
CID 42269193
N'-(4-bromo-3-methylphenyl)-N-(5-hydroxypentyl)oxamide
CID 108525873
N-[3-(4-benzylpiperazin-1-yl)-4-methoxyphenyl]-4-bromo-3-methylbenzamide;oxalic acid
CID 44533134
N'-(3,4-dimethylphenyl)-N-[[1-(2-phenylethyl)piperidin-4-yl]methyl]oxamide
CID 16886985
N-[2-(4-benzylpiperazin-1-yl)ethyl]-2,2-dimethylpropanamide
CID 39984129
1-[2-(4-benzylpiperazin-1-yl)ethyl]-3-(3-fluorophenyl)urea
CID 55696768
N'-(4-bromo-3-methylphenyl)-N-[3-(dimethylamino)propyl]oxamide
CID 47148089
N-(4-bromo-3-methylphenyl)-3-(4-methylpiperazin-1-yl)propanamide;hydrochloride
CID 24747079

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide?
The IUPAC name of N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide (CID 2925551) is N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide.
What is the SMILES notation for N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide?
The canonical SMILES for N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide is Cc1cc(NC(=O)C(=O)NCCN2CCN(Cc3ccccc3)CC2)ccc1Br.
What is the InChIKey of N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide?
The InChIKey is WJLQVYHQGJMRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN4O2/c1-17-15-19(7-8-20(17)23)25-22(29)21(28)24-9-10-26-11-13-27(14-12-26)16-18-5-3-2-4-6-18/h2-8,15H,9-14,16H2,1H3,(H,24,28)(H,25,29).
What are the key properties of N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide?
N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide has a molecular weight of 459.39 g/mol, XLogP of 2.63, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-benzylpiperazin-1-yl)ethyl]-N'-(4-bromo-3-methylphenyl)oxamide is sourced from PubChem (CID 2925551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).