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

C22H26BrN3O2 — CID 50779708

IUPAC3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCc1cccc(CN(CCC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C22H26BrN3O2/c1-17-4-2-5-18(14-17)16-26(22(28)19-6-3-7-20(23)15-19)11-8-21(27)25-12-9-24-10-13-25/h2-7,14-15,24H,8-13,16H2,1H3
InChIKeyIMPLXLBKIYUOBJ-UHFFFAOYSA-N
MW444.37 g/mol
LogP3.22
Rot. Bonds6

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

3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 50779708) has the molecular formula C22H26BrN3O2 and a molecular weight of 444.37 g/mol. Its IUPAC name is 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID50779708
Molecular FormulaC22H26BrN3O2
Molecular Weight444.37 g/mol
Exact Mass443.12
IUPAC Name3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCc1cccc(CN(CCC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)c1
InChIInChI=1S/C22H26BrN3O2/c1-17-4-2-5-18(14-17)16-26(22(28)19-6-3-7-20(23)15-19)11-8-21(27)25-12-9-24-10-13-25/h2-7,14-15,24H,8-13,16H2,1H3
InChIKeyIMPLXLBKIYUOBJ-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

3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333110
4-butoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779594
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779658
4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779515
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
3,5-dimethoxy-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057618
N-[(3-chlorophenyl)methyl]-3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779674
3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779638
N-[3-(azepan-1-yl)-3-oxopropyl]-N-[(3-methylphenyl)methyl]acetamide
CID 113118624
3-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide
CID 50779613
3,4,5-trimethoxy-N-[(3-methoxyphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779334
3-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)benzamide
CID 42703548

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 50779708) is 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is Cc1cccc(CN(CCC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)c1.
What is the InChIKey of 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is IMPLXLBKIYUOBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26BrN3O2/c1-17-4-2-5-18(14-17)16-26(22(28)19-6-3-7-20(23)15-19)11-8-21(27)25-12-9-24-10-13-25/h2-7,14-15,24H,8-13,16H2,1H3.
What are the key properties of 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
3-bromo-N-[(3-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 3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 50779708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).