2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone

C18H20BrN3O2 — CID 57403689

IUPAC2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
SMILESCN1CCN(c2ccc(C(=O)COc3ccccc3Br)cn2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-21-8-10-22(11-9-21)18-7-6-14(12-20-18)16(23)13-24-17-5-3-2-4-15(17)19/h2-7,12H,8-11,13H2,1H3
InChIKeyUBUUQCDSOIDUIJ-UHFFFAOYSA-N
MW390.28 g/mol
LogP2.86
Rot. Bonds5

About 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone

2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (PubChem CID 57403689) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
PubChem CID57403689
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC Name2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone
SMILESCN1CCN(c2ccc(C(=O)COc3ccccc3Br)cn2)CC1
InChIInChI=1S/C18H20BrN3O2/c1-21-8-10-22(11-9-21)18-7-6-14(12-20-18)16(23)13-24-17-5-3-2-4-15(17)19/h2-7,12H,8-11,13H2,1H3
InChIKeyUBUUQCDSOIDUIJ-UHFFFAOYSA-N
XLogP2.86
TPSA45.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone (CID 57403689) is 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is CN1CCN(c2ccc(C(=O)COc3ccccc3Br)cn2)CC1.
What is the InChIKey of 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
The InChIKey is UBUUQCDSOIDUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c1-21-8-10-22(11-9-21)18-7-6-14(12-20-18)16(23)13-24-17-5-3-2-4-15(17)19/h2-7,12H,8-11,13H2,1H3.
What are the key properties of 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone?
2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone has a molecular weight of 390.28 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[6-(4-methylpiperazin-1-yl)-3-pyridinyl]ethanone is sourced from PubChem (CID 57403689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).