4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

C18H26BrN3O3 — CID 50779713

IUPAC4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCOCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O3/c1-25-14-2-10-22(18(24)15-3-5-16(19)6-4-15)11-7-17(23)21-12-8-20-9-13-21/h3-6,20H,2,7-14H2,1H3
InChIKeyXBIKWKXEUBZFMY-UHFFFAOYSA-N
MW412.33 g/mol
LogP1.75
Rot. Bonds8

About 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide

4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (PubChem CID 50779713) has the molecular formula C18H26BrN3O3 and a molecular weight of 412.33 g/mol. Its IUPAC name is 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.

Molecular Properties

Compound Name4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
PubChem CID50779713
Molecular FormulaC18H26BrN3O3
Molecular Weight412.33 g/mol
Exact Mass411.12
IUPAC Name4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
SMILESCOCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H26BrN3O3/c1-25-14-2-10-22(18(24)15-3-5-16(19)6-4-15)11-7-17(23)21-12-8-20-9-13-21/h3-6,20H,2,7-14H2,1H3
InChIKeyXBIKWKXEUBZFMY-UHFFFAOYSA-N
XLogP1.75
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.33
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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
4-bromo-N-butyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057504
N-(2-methoxyethyl)-N-(3-oxo-3-piperazin-1-ylpropyl)-4-(trifluoromethyl)benzamide
CID 50779268
4-bromo-N-[(4-methylphenyl)methyl]-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779515
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-fluoro-N-(3-oxo-3-piperazin-1-ylpropyl)-N-(3-propan-2-yloxypropyl)benzamide;2,2,2-trifluoroacetic acid
CID 146057484
4-butoxy-N-ethyl-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide
CID 50779310
3-[3-methoxypropyl(methyl)amino]-1-piperazin-1-ylpropan-1-one
CID 62985898
3-methoxy-N-(3-methoxypropyl)-N-(2-oxo-2-piperazin-1-ylethyl)benzamide
CID 46333040

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The IUPAC name of 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide (CID 50779713) is 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide.
What is the SMILES notation for 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The canonical SMILES for 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is COCCCN(CCC(=O)N1CCNCC1)C(=O)c1ccc(Br)cc1.
What is the InChIKey of 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
The InChIKey is XBIKWKXEUBZFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26BrN3O3/c1-25-14-2-10-22(18(24)15-3-5-16(19)6-4-15)11-7-17(23)21-12-8-20-9-13-21/h3-6,20H,2,7-14H2,1H3.
What are the key properties of 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide?
4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide has a molecular weight of 412.33 g/mol, XLogP of 1.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-methoxypropyl)-N-(3-oxo-3-piperazin-1-ylpropyl)benzamide is sourced from PubChem (CID 50779713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).