2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone

C20H18BrN3O2 — CID 57393242

IUPAC2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(NCCc2cccnc2)nc1
InChIInChI=1S/C20H18BrN3O2/c21-17-5-1-2-6-19(17)26-14-18(25)16-7-8-20(24-13-16)23-11-9-15-4-3-10-22-12-15/h1-8,10,12-13H,9,11,14H2,(H,23,24)
InChIKeyVZHZIEJZTLHSBW-UHFFFAOYSA-N
MW412.29 g/mol
LogP4.16
Rot. Bonds8

About 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone

2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone (PubChem CID 57393242) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone
PubChem CID57393242
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone
SMILESO=C(COc1ccccc1Br)c1ccc(NCCc2cccnc2)nc1
InChIInChI=1S/C20H18BrN3O2/c21-17-5-1-2-6-19(17)26-14-18(25)16-7-8-20(24-13-16)23-11-9-15-4-3-10-22-12-15/h1-8,10,12-13H,9,11,14H2,(H,23,24)
InChIKeyVZHZIEJZTLHSBW-UHFFFAOYSA-N
XLogP4.16
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone (CID 57393242) is 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone is O=C(COc1ccccc1Br)c1ccc(NCCc2cccnc2)nc1.
What is the InChIKey of 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone?
The InChIKey is VZHZIEJZTLHSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c21-17-5-1-2-6-19(17)26-14-18(25)16-7-8-20(24-13-16)23-11-9-15-4-3-10-22-12-15/h1-8,10,12-13H,9,11,14H2,(H,23,24).
What are the key properties of 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone?
2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone has a molecular weight of 412.29 g/mol, XLogP of 4.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromophenoxy)-1-[6-(2-pyridin-3-ylethylamino)-3-pyridinyl]ethanone is sourced from PubChem (CID 57393242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).