4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C22H26BrN3O2 — CID 50779515

IUPAC4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCc1ccc(CN(CCC(=O)N2CCNCC2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrN3O2/c1-17-2-4-18(5-3-17)16-26(22(28)19-6-8-20(23)9-7-19)13-10-21(27)25-14-11-24-12-15-25/h2-9,24H,10-16H2,1H3
InChIKeyKZZAMDKXZDRPQG-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.22
Rot. Bonds6

About 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 50779515) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID50779515
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCc1ccc(CN(CCC(=O)N2CCNCC2)C(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C22H26BrN3O2/c1-17-2-4-18(5-3-17)16-26(22(28)19-6-8-20(23)9-7-19)13-10-21(27)25-14-11-24-12-15-25/h2-9,24H,10-16H2,1H3
InChIKeyKZZAMDKXZDRPQG-UHFFFAOYSA-N
XLogP3.22
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779430
N-(2-methoxyethyl)-4-methyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779269
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779713
3-chloro-4-fluoro-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057239
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779414
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
N-[(4-bromophenyl)methyl]-3,4-dimethoxy-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 20934292
4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92723683
4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 93057932
4-bromo-N-cyclopentyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779320
4-(4-methylphenyl)-1-piperazin-1-ylbutan-1-one
CID 82086276

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 50779515) is 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is Cc1ccc(CN(CCC(=O)N2CCNCC2)C(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is KZZAMDKXZDRPQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-17-2-4-18(5-3-17)16-26(22(28)19-6-8-20(23)9-7-19)13-10-21(27)25-14-11-24-12-15-25/h2-9,24H,10-16H2,1H3.
What are the key properties of 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 444.37 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 50779515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).