3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C21H32BrN5O2 — CID 50779658

IUPAC3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCN1CCN(CCN(CCC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H32BrN5O2/c1-24-11-13-25(14-12-24)15-16-27(21(29)18-3-2-4-19(22)17-18)8-5-20(28)26-9-6-23-7-10-26/h2-4,17,23H,5-16H2,1H3
InChIKeyPHSCUPCSJDNLET-UHFFFAOYSA-N
MW466.42 g/mol
LogP0.96
Rot. Bonds7

About 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 50779658) has the molecular formula C21H32BrN5O2 and a molecular weight of 466.42 g/mol. Its IUPAC name is 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID50779658
Molecular FormulaC21H32BrN5O2
Molecular Weight466.42 g/mol
Exact Mass465.17
IUPAC Name3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCN1CCN(CCN(CCC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C21H32BrN5O2/c1-24-11-13-25(14-12-24)15-16-27(21(29)18-3-2-4-19(22)17-18)8-5-20(28)26-9-6-23-7-10-26/h2-4,17,23H,5-16H2,1H3
InChIKeyPHSCUPCSJDNLET-UHFFFAOYSA-N
XLogP0.96
TPSA59.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779638
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
3-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide
CID 50779613
3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 50779419
3-[(3-bromophenyl)methyl-methylamino]-1-piperazin-1-ylpropan-1-one;hydrochloride
CID 120980775
3-bromo-N-[(3-methylphenyl)methyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333110
3-acetamido-N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779385
3-acetamido-N-(3-oxo-3-piperazin-1-ylpropyl)-N-pentylbenzamide
CID 50779389
3-bromo-N-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]-N-(furan-2-ylmethyl)benzamide
CID 42703548
3,5-dimethyl-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide
CID 50779630
3-bromo-N-(2-oxo-2-piperazin-1-ylethyl)-N-pentylbenzamide;2,2,2-trifluoroacetic acid
CID 146058421
4-bromo-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779430

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 50779658) is 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is CN1CCN(CCN(CCC(=O)N2CCNCC2)C(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is PHSCUPCSJDNLET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32BrN5O2/c1-24-11-13-25(14-12-24)15-16-27(21(29)18-3-2-4-19(22)17-18)8-5-20(28)26-9-6-23-7-10-26/h2-4,17,23H,5-16H2,1H3.
What are the key properties of 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 466.42 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 50779658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).