3-bromo-N-(4-methylpiperazin-1-yl)benzamide

C12H16BrN3O — CID 871878

IUPAC3-bromo-N-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-5-7-16(8-6-15)14-12(17)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3,(H,14,17)
InChIKeyYVVJRVTYRVOCJT-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.34
Rot. Bonds2

About 3-bromo-N-(4-methylpiperazin-1-yl)benzamide

3-bromo-N-(4-methylpiperazin-1-yl)benzamide (PubChem CID 871878) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-N-(4-methylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(4-methylpiperazin-1-yl)benzamide
PubChem CID871878
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-bromo-N-(4-methylpiperazin-1-yl)benzamide
SMILESCN1CCN(NC(=O)c2cccc(Br)c2)CC1
InChIInChI=1S/C12H16BrN3O/c1-15-5-7-16(8-6-15)14-12(17)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3,(H,14,17)
InChIKeyYVVJRVTYRVOCJT-UHFFFAOYSA-N
XLogP1.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(4-methylpiperazin-1-yl)benzamide?
The IUPAC name of 3-bromo-N-(4-methylpiperazin-1-yl)benzamide (CID 871878) is 3-bromo-N-(4-methylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-bromo-N-(4-methylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-bromo-N-(4-methylpiperazin-1-yl)benzamide is CN1CCN(NC(=O)c2cccc(Br)c2)CC1.
What is the InChIKey of 3-bromo-N-(4-methylpiperazin-1-yl)benzamide?
The InChIKey is YVVJRVTYRVOCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-15-5-7-16(8-6-15)14-12(17)10-3-2-4-11(13)9-10/h2-4,9H,5-8H2,1H3,(H,14,17).
What are the key properties of 3-bromo-N-(4-methylpiperazin-1-yl)benzamide?
3-bromo-N-(4-methylpiperazin-1-yl)benzamide has a molecular weight of 298.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(4-methylpiperazin-1-yl)benzamide is sourced from PubChem (CID 871878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).