3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide

C21H24BrN3O2 — CID 46333110

IUPAC3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
SMILESCc1cccc(CN(CC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H24BrN3O2/c1-16-4-2-5-17(12-16)14-25(15-20(26)24-10-8-23-9-11-24)21(27)18-6-3-7-19(22)13-18/h2-7,12-13,23H,8-11,14-15H2,1H3
InChIKeyLMUFBBQIKPYESX-UHFFFAOYSA-N
MW430.35 g/mol
LogP2.83
Rot. Bonds5

About 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide

3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide (PubChem CID 46333110) has the molecular formula C21H24BrN3O2 and a molecular weight of 430.35 g/mol. Its IUPAC name is 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
PubChem CID46333110
Molecular FormulaC21H24BrN3O2
Molecular Weight430.35 g/mol
Exact Mass429.11
IUPAC Name3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
SMILESCc1cccc(CN(CC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C21H24BrN3O2/c1-16-4-2-5-17(12-16)14-25(15-20(26)24-10-8-23-9-11-24)21(27)18-6-3-7-19(22)13-18/h2-7,12-13,23H,8-11,14-15H2,1H3
InChIKeyLMUFBBQIKPYESX-UHFFFAOYSA-N
XLogP2.83
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.35
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
3-(dimethylamino)-N-[(3-ethoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 20934294
N,3-dimethyl-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 119454797
3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146058421
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779658
4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779594
N-[(4-bromophenyl)methyl]-3-fluoro-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;2,2,2-trifluoroacetic acid
CID 146058513
N-[(4-bromophenyl)methyl]-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 20934292
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
N-[(3,4-dimethylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)pyridine-3-carboxamide
CID 46333160
4-acetamido-N-[(3-ethoxyphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333123
2,4,6-trimethyl-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide
CID 50788395

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The IUPAC name of 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide (CID 46333110) is 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The canonical SMILES for 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide is Cc1cccc(CN(CC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
The InChIKey is LMUFBBQIKPYESX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24BrN3O2/c1-16-4-2-5-17(12-16)14-25(15-20(26)24-10-8-23-9-11-24)21(27)18-6-3-7-19(22)13-18/h2-7,12-13,23H,8-11,14-15H2,1H3.
What are the key properties of 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide?
3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide has a molecular weight of 430.35 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide is sourced from PubChem (CID 46333110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).