3-bromo-N-(piperazin-1-ylmethyl)benzamide

C12H16BrN3O — CID 82163232

IUPAC3-bromo-N-(piperazin-1-ylmethyl)benzamide
SMILESO=C(NCN1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C12H16BrN3O/c13-11-3-1-2-10(8-11)12(17)15-9-16-6-4-14-5-7-16/h1-3,8,14H,4-7,9H2,(H,15,17)
InChIKeyIHOBYRLUPZDXNW-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.04
Rot. Bonds3

About 3-bromo-N-(piperazin-1-ylmethyl)benzamide

3-bromo-N-(piperazin-1-ylmethyl)benzamide (PubChem CID 82163232) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 3-bromo-N-(piperazin-1-ylmethyl)benzamide.

Molecular Properties

Compound Name3-bromo-N-(piperazin-1-ylmethyl)benzamide
PubChem CID82163232
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name3-bromo-N-(piperazin-1-ylmethyl)benzamide
SMILESO=C(NCN1CCNCC1)c1cccc(Br)c1
InChIInChI=1S/C12H16BrN3O/c13-11-3-1-2-10(8-11)12(17)15-9-16-6-4-14-5-7-16/h1-3,8,14H,4-7,9H2,(H,15,17)
InChIKeyIHOBYRLUPZDXNW-UHFFFAOYSA-N
XLogP1.04
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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3-bromo-N-[2-oxo-2-(3-piperazin-1-ylpyrrolidin-1-yl)ethyl]benzamide
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3-bromo-N-(2-morpholin-4-ylethyl)benzamide
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3-bromo-N-[(1-ethylpiperidin-4-yl)methyl]benzamide
CID 61383553
2-(3-bromophenyl)-1-piperazin-1-ylprop-2-en-1-one
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3-ethoxy-N-(2-piperazin-1-ylethyl)benzamide
CID 119447922
N-[2-(4-acetylpiperazin-1-yl)-2-oxoethyl]-3-bromobenzamide
CID 51161836
N-[(1R)-1-(3-bromophenyl)ethyl]-2-piperazin-1-ylacetamide
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CID 62050340
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CID 115230159

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(piperazin-1-ylmethyl)benzamide?
The IUPAC name of 3-bromo-N-(piperazin-1-ylmethyl)benzamide (CID 82163232) is 3-bromo-N-(piperazin-1-ylmethyl)benzamide.
What is the SMILES notation for 3-bromo-N-(piperazin-1-ylmethyl)benzamide?
The canonical SMILES for 3-bromo-N-(piperazin-1-ylmethyl)benzamide is O=C(NCN1CCNCC1)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(piperazin-1-ylmethyl)benzamide?
The InChIKey is IHOBYRLUPZDXNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c13-11-3-1-2-10(8-11)12(17)15-9-16-6-4-14-5-7-16/h1-3,8,14H,4-7,9H2,(H,15,17).
What are the key properties of 3-bromo-N-(piperazin-1-ylmethyl)benzamide?
3-bromo-N-(piperazin-1-ylmethyl)benzamide has a molecular weight of 298.18 g/mol, XLogP of 1.04, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(piperazin-1-ylmethyl)benzamide is sourced from PubChem (CID 82163232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).