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

C22H33BrN4O2 — CID 50779638

IUPAC3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCC1CCCCN1CCN(CCC(=O)N1CCNCC1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H33BrN4O2/c1-18-5-2-3-11-25(18)15-16-27(22(29)19-6-4-7-20(23)17-19)12-8-21(28)26-13-9-24-10-14-26/h4,6-7,17-18,24H,2-3,5,8-16H2,1H3
InChIKeyRKFPNXXKTIOUCX-UHFFFAOYSA-N
MW465.44 g/mol
LogP2.59
Rot. Bonds7

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

3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 50779638) has the molecular formula C22H33BrN4O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID50779638
Molecular FormulaC22H33BrN4O2
Molecular Weight465.44 g/mol
Exact Mass464.18
IUPAC Name3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCC1CCCCN1CCN(CCC(=O)N1CCNCC1)C(=O)c1cccc(Br)c1
InChIInChI=1S/C22H33BrN4O2/c1-18-5-2-3-11-25(18)15-16-27(22(29)19-6-4-7-20(23)17-19)12-8-21(28)26-13-9-24-10-14-26/h4,6-7,17-18,24H,2-3,5,8-16H2,1H3
InChIKeyRKFPNXXKTIOUCX-UHFFFAOYSA-N
XLogP2.59
TPSA55.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 93057932
3,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779591
3-bromo-N-[2-(4-methylpiperazin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779658
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide
CID 93057955
3,4,5-trimethoxy-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 93057957
3-methyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(2-piperazin-1-ylsulfonylethyl)benzamide
CID 94090809
3-bromo-N-[(3-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779708
3-methoxy-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 50779419
3-chloro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-propylbenzamide
CID 50779613
3-acetamido-N-[(1-ethylpyrrolidin-2-yl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 46323117
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
3-acetamido-N-[2-(diethylamino)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779385

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 50779638) is 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is CC1CCCCN1CCN(CCC(=O)N1CCNCC1)C(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is RKFPNXXKTIOUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BrN4O2/c1-18-5-2-3-11-25(18)15-16-27(22(29)19-6-4-7-20(23)17-19)12-8-21(28)26-13-9-24-10-14-26/h4,6-7,17-18,24H,2-3,5,8-16H2,1H3.
What are the key properties of 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 465.44 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 50779638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).