1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one

C12H16BrN3O — CID 104810265

IUPAC1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2ccc(Br)cn2)C1=O
InChIInChI=1S/C12H16BrN3O/c1-2-11-12(17)16(6-5-14-11)8-10-4-3-9(13)7-15-10/h3-4,7,11,14H,2,5-6,8H2,1H3
InChIKeyGTLIXMLOGDERNA-UHFFFAOYSA-N
MW298.18 g/mol
LogP1.55
Rot. Bonds3

About 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one

1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one (PubChem CID 104810265) has the molecular formula C12H16BrN3O and a molecular weight of 298.18 g/mol. Its IUPAC name is 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one.

Molecular Properties

Compound Name1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one
PubChem CID104810265
Molecular FormulaC12H16BrN3O
Molecular Weight298.18 g/mol
Exact Mass297.05
IUPAC Name1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one
SMILESCCC1NCCN(Cc2ccc(Br)cn2)C1=O
InChIInChI=1S/C12H16BrN3O/c1-2-11-12(17)16(6-5-14-11)8-10-4-3-9(13)7-15-10/h3-4,7,11,14H,2,5-6,8H2,1H3
InChIKeyGTLIXMLOGDERNA-UHFFFAOYSA-N
XLogP1.55
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.18
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one 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

N,N'-bis[(pyridin-2-yl)methyl]ethanediamide
CID 3113972
N-(pyridin-2-ylmethyl)acetamide
CID 5084090
N-(propan-2-yl)-N'-(pyridin-2-ylmethyl)ethanediamide
CID 2053858
Ace-041
CID 45480413
5-Bromo-N-methylpyridine-2-carboxamide
CID 22831620
2(1H)-Pyridinone, 5-ethyl-6-methyl-3-((2-pyridinylmethyl)amino)-
CID 454397
N-butyl-1-(pyridin-2-ylmethyl)piperidine-4-carboxamide
CID 3151179
Pyridinium, 1-[2-[(2-bromophenyl)amino]-2-oxoethyl]-, chloride
CID 12268926
(2S)-3,3-dimethyl-2-[[(2S)-2-(methylamino)propanoyl]amino]-N-[(3S)-1-(2-pyridin-2-ylethyl)piperidin-3-yl]butanamide
CID 57392503
N'-tert-butyl-N-(pyridin-2-ylmethyl)oxamide
CID 3114026
N'-phenyl-N-(pyridin-2-ylmethyl)oxamide
CID 3136536
N-(1-(5-Bromo-3-fluoropyridin-2-yl)vinyl)acetamide
CID 44196681

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one?
The IUPAC name of 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one (CID 104810265) is 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one.
What is the SMILES notation for 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one?
The canonical SMILES for 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one is CCC1NCCN(Cc2ccc(Br)cn2)C1=O.
What is the InChIKey of 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one?
The InChIKey is GTLIXMLOGDERNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O/c1-2-11-12(17)16(6-5-14-11)8-10-4-3-9(13)7-15-10/h3-4,7,11,14H,2,5-6,8H2,1H3.
What are the key properties of 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one?
1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one has a molecular weight of 298.18 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-2-pyridinyl)methyl]-3-ethylpiperazin-2-one is sourced from PubChem (CID 104810265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).