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

C16H17BrN2O3 — CID 57401951

IUPAC2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone
SMILESCOCCNc1ccc(C(=O)COc2ccccc2Br)cn1
InChIInChI=1S/C16H17BrN2O3/c1-21-9-8-18-16-7-6-12(10-19-16)14(20)11-22-15-5-3-2-4-13(15)17/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyKVNQQUAHSJMVAV-UHFFFAOYSA-N
MW365.23 g/mol
LogP3.16
Rot. Bonds8

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

2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone (PubChem CID 57401951) has the molecular formula C16H17BrN2O3 and a molecular weight of 365.23 g/mol. Its IUPAC name is 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone.

Molecular Properties

Compound Name2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone
PubChem CID57401951
Molecular FormulaC16H17BrN2O3
Molecular Weight365.23 g/mol
Exact Mass364.04
IUPAC Name2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone
SMILESCOCCNc1ccc(C(=O)COc2ccccc2Br)cn1
InChIInChI=1S/C16H17BrN2O3/c1-21-9-8-18-16-7-6-12(10-19-16)14(20)11-22-15-5-3-2-4-13(15)17/h2-7,10H,8-9,11H2,1H3,(H,18,19)
InChIKeyKVNQQUAHSJMVAV-UHFFFAOYSA-N
XLogP3.16
TPSA60.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.23
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone?
The IUPAC name of 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone (CID 57401951) is 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone.
What is the SMILES notation for 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone?
The canonical SMILES for 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone is COCCNc1ccc(C(=O)COc2ccccc2Br)cn1.
What is the InChIKey of 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone?
The InChIKey is KVNQQUAHSJMVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O3/c1-21-9-8-18-16-7-6-12(10-19-16)14(20)11-22-15-5-3-2-4-13(15)17/h2-7,10H,8-9,11H2,1H3,(H,18,19).
What are the key properties of 2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone?
2-(2-bromophenoxy)-1-[6-(2-methoxyethylamino)-3-pyridinyl]ethanone has a molecular weight of 365.23 g/mol, XLogP of 3.16, 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-methoxyethylamino)-3-pyridinyl]ethanone is sourced from PubChem (CID 57401951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).