1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione

C15H20BrN3O2 — CID 104812728

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione
SMILESCCCC1C(=O)NC(CC)C(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-3-5-13-14(20)18-12(4-2)15(21)19(13)9-10-6-11(16)8-17-7-10/h6-8,12-13H,3-5,9H2,1-2H3,(H,18,20)
InChIKeyDQVSUOHXSXSDIV-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.25
Rot. Bonds5

About 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione

1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione (PubChem CID 104812728) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione
PubChem CID104812728
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione
SMILESCCCC1C(=O)NC(CC)C(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-3-5-13-14(20)18-12(4-2)15(21)19(13)9-10-6-11(16)8-17-7-10/h6-8,12-13H,3-5,9H2,1-2H3,(H,18,20)
InChIKeyDQVSUOHXSXSDIV-UHFFFAOYSA-N
XLogP2.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
CID 104812714
1-[(5-bromo-3-pyridinyl)methyl]-3-ethylpiperazine-2,5-dione
CID 104812805
3-ethyl-1-(3-fluoropropyl)-6-propylpiperazine-2,5-dione
CID 81114569
3-ethyl-6-propyl-1-(2-pyrazol-1-ylethyl)piperazine-2,5-dione
CID 64903177
3-ethyl-1-(2-propoxyethyl)-6-propylpiperazine-2,5-dione
CID 106458998
1,3,6-tripropylpiperazine-2,5-dione
CID 64873955
3-ethyl-1-[2-(1-methylimidazol-2-yl)ethyl]-6-propylpiperazine-2,5-dione
CID 114532473
1-[(4-bromothiophen-2-yl)methyl]-3-ethyl-6-(2-methylpropyl)piperazine-2,5-dione
CID 64902612
6-ethyl-3-propyl-1-(thiophen-3-ylmethyl)piperazine-2,5-dione
CID 64873555
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione
CID 113456029
3-ethyl-1-[2-(3-methoxypropoxy)ethyl]-6-propylpiperazine-2,5-dione
CID 103184655
3-ethyl-1-[2-(3-methylbutoxy)ethyl]-6-propylpiperazine-2,5-dione
CID 64903178

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione (CID 104812728) is 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione is CCCC1C(=O)NC(CC)C(=O)N1Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione?
The InChIKey is DQVSUOHXSXSDIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-3-5-13-14(20)18-12(4-2)15(21)19(13)9-10-6-11(16)8-17-7-10/h6-8,12-13H,3-5,9H2,1-2H3,(H,18,20).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione?
1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione has a molecular weight of 354.25 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromo-3-pyridinyl)methyl]-3-ethyl-6-propylpiperazine-2,5-dione is sourced from PubChem (CID 104812728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).