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

C22H33BrN4O2 — CID 93057932

IUPAC4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESC[C@H]1CCCCN1CCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H33BrN4O2/c1-18-4-2-3-12-25(18)16-17-27(22(29)19-5-7-20(23)8-6-19)13-9-21(28)26-14-10-24-11-15-26/h5-8,18,24H,2-4,9-17H2,1H3/t18-/m0/s1
InChIKeyRKGWUFYVZRIQTM-SFHVURJKSA-N
MW465.44 g/mol
LogP2.59
Rot. Bonds7

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

4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 93057932) has the molecular formula C22H33BrN4O2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID93057932
Molecular FormulaC22H33BrN4O2
Molecular Weight465.44 g/mol
Exact Mass464.18
IUPAC Name4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESC[C@H]1CCCCN1CCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H33BrN4O2/c1-18-4-2-3-12-25(18)16-17-27(22(29)19-5-7-20(23)8-6-19)13-9-21(28)26-14-10-24-11-15-26/h5-8,18,24H,2-4,9-17H2,1H3/t18-/m0/s1
InChIKeyRKGWUFYVZRIQTM-SFHVURJKSA-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

Analyze 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779638
N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide
CID 93057955
3,5-dimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779591
3,4,5-trimethoxy-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 93057957
4-bromo-N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779430
4-bromo-N-cyclopentyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779320
4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779713
4-bromo-N-[[(2R)-oxolan-2-yl]methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 92723683
4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779515
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
3,4-dimethyl-N-[2-[(2R)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzenesulfonamide
CID 98746970
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-4-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 94078074

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 93057932) is 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is C[C@H]1CCCCN1CCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is RKGWUFYVZRIQTM-SFHVURJKSA-N. The full InChI is InChI=1S/C22H33BrN4O2/c1-18-4-2-3-12-25(18)16-17-27(22(29)19-5-7-20(23)8-6-19)13-9-21(28)26-14-10-24-11-15-26/h5-8,18,24H,2-4,9-17H2,1H3/t18-/m0/s1.
What are the key properties of 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
4-bromo-N-[2-[(2S)-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 4-bromo-N-[2-[(2S)-2-methylpiperidin-1-yl]ethyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 93057932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).