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

C15H20BrN3O2 — CID 104812714

IUPAC1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
SMILESCCCC1C(=O)NC(C)(C)C(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-4-5-12-13(20)18-15(2,3)14(21)19(12)9-10-6-11(16)8-17-7-10/h6-8,12H,4-5,9H2,1-3H3,(H,18,20)
InChIKeyHDWNRNKUKZNOOD-UHFFFAOYSA-N
MW354.25 g/mol
LogP2.25
Rot. Bonds4

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

1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione (PubChem CID 104812714) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione.

Molecular Properties

Compound Name1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
PubChem CID104812714
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
SMILESCCCC1C(=O)NC(C)(C)C(=O)N1Cc1cncc(Br)c1
InChIInChI=1S/C15H20BrN3O2/c1-4-5-12-13(20)18-15(2,3)14(21)19(12)9-10-6-11(16)8-17-7-10/h6-8,12H,4-5,9H2,1-3H3,(H,18,20)
InChIKeyHDWNRNKUKZNOOD-UHFFFAOYSA-N
XLogP2.25
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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-ethyl-6-propylpiperazine-2,5-dione
CID 104812728
3,3-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-6-propylpiperazine-2,5-dione
CID 64873419
1-[(1-ethylpyrazol-4-yl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
CID 64902542
1-[(4-chlorophenyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione
CID 64901201
3,6-diethyl-3-methyl-1-[(5-methyl-3-pyridinyl)methyl]piperazine-2,5-dione
CID 102879760
1-benzyl-6-ethyl-3,3-dimethylpiperazine-2,5-dione
CID 64873816
6-ethyl-1-[(2-methoxy-4-pyridinyl)methyl]-3,3-dimethylpiperazine-2,5-dione
CID 64969999
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazine-2,5-dione
CID 113456029
1-[(5-bromo-3-pyridinyl)methyl]-5-cyclopropyl-5-methyl-2-propylpiperazine
CID 104812552
6-ethyl-3,3-dimethyl-1-(1,2-oxazol-3-ylmethyl)piperazine-2,5-dione
CID 81174229
1-[(5-bromo-3-pyridinyl)methyl]-3-methylpiperazin-2-one
CID 104810261
3,3-dimethyl-6-propyl-1-[2-(2,2,2-trifluoroethoxy)ethyl]piperazine-2,5-dione
CID 64901967

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
The IUPAC name of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione (CID 104812714) is 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione.
What is the SMILES notation for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
The canonical SMILES for 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione is CCCC1C(=O)NC(C)(C)C(=O)N1Cc1cncc(Br)c1.
What is the InChIKey of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
The InChIKey is HDWNRNKUKZNOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c1-4-5-12-13(20)18-15(2,3)14(21)19(12)9-10-6-11(16)8-17-7-10/h6-8,12H,4-5,9H2,1-3H3,(H,18,20).
What are the key properties of 1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione?
1-[(5-bromo-3-pyridinyl)methyl]-3,3-dimethyl-6-propylpiperazine-2,5-dione has a molecular weight of 354.25 g/mol, XLogP of 2.25, 4 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]-3,3-dimethyl-6-propylpiperazine-2,5-dione is sourced from PubChem (CID 104812714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).