1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine

C13H20BrN3O — CID 171329350

IUPAC1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine
SMILESCOC(C)c1ncc(N2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-10(18-3)13-12(14)8-11(9-15-13)17-6-4-16(2)5-7-17/h8-10H,4-7H2,1-3H3
InChIKeyDNBPXRWWCBWSOK-UHFFFAOYSA-N
MW314.23 g/mol
LogP2.30
Rot. Bonds3

About 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine

1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine (PubChem CID 171329350) has the molecular formula C13H20BrN3O and a molecular weight of 314.23 g/mol. Its IUPAC name is 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine.

Molecular Properties

Compound Name1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine
PubChem CID171329350
Molecular FormulaC13H20BrN3O
Molecular Weight314.23 g/mol
Exact Mass313.08
IUPAC Name1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine
SMILESCOC(C)c1ncc(N2CCN(C)CC2)cc1Br
InChIInChI=1S/C13H20BrN3O/c1-10(18-3)13-12(14)8-11(9-15-13)17-6-4-16(2)5-7-17/h8-10H,4-7H2,1-3H3
InChIKeyDNBPXRWWCBWSOK-UHFFFAOYSA-N
XLogP2.30
TPSA28.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.23
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-2-[(1S)-1-methoxyethyl]-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)pyridine
CID 176804453
3-bromo-5-ethynyl-2-[(1S)-1-methoxyethyl]pyridine
CID 178173432
2-bromo-6-methyl-4-(4-methylpiperazin-1-yl)aniline
CID 106701518
1-(6-chloro-3-pyridinyl)-4-methylpiperazine
CID 75355748
2-[4-[5-ethynyl-6-[(1S)-1-methoxyethyl]-3-pyridinyl]piperazin-1-yl]-1-phenylethanone
CID 176722679
1-[3-[(6-chloro-3-pyridinyl)oxy]phenyl]-4-methylpiperazine
CID 59588917
3-[2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-azatricyclo[6.3.1.04,12]dodeca-2,4,6,8(12)-tetraen-3-yl]-2,2-dimethylpropan-1-ol
CID 178118055
5-(4-methylpiperazin-1-yl)-N-propan-2-ylpyridin-2-amine
CID 90810476
5-(azetidin-1-yl)-3-methyl-2-propan-2-ylpyridine
CID 130210286
1-[3-chloro-5-(4-methylpiperazin-1-yl)-2-pyridinyl]-N-methylmethanimine
CID 167064932
1-(6-butan-2-yl-3-pyridinyl)-4-methylpiperazine
CID 139538940
1-[2-bromo-4-(4-methylpiperazin-1-yl)phenyl]ethanamine;tert-butylsulfanylphosphane
CID 178014100

Frequently Asked Questions

What is the IUPAC name of 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine?
The IUPAC name of 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine (CID 171329350) is 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine.
What is the SMILES notation for 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine?
The canonical SMILES for 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine is COC(C)c1ncc(N2CCN(C)CC2)cc1Br.
What is the InChIKey of 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine?
The InChIKey is DNBPXRWWCBWSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrN3O/c1-10(18-3)13-12(14)8-11(9-15-13)17-6-4-16(2)5-7-17/h8-10H,4-7H2,1-3H3.
What are the key properties of 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine?
1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine has a molecular weight of 314.23 g/mol, XLogP of 2.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-bromo-6-(1-methoxyethyl)-3-pyridinyl]-4-methylpiperazine is sourced from PubChem (CID 171329350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).