2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone

C16H23BrN2O2 — CID 115402269

IUPAC2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESCC(C)c1cc(Br)ccc1OCC(=O)N1CCCNCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)14-10-13(17)4-5-15(14)21-11-16(20)19-8-3-6-18-7-9-19/h4-5,10,12,18H,3,6-9,11H2,1-2H3
InChIKeyXGKYUVPEKBAVNY-UHFFFAOYSA-N
MW355.28 g/mol
LogP2.77
Rot. Bonds4

About 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone

2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 115402269) has the molecular formula C16H23BrN2O2 and a molecular weight of 355.28 g/mol. Its IUPAC name is 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
PubChem CID115402269
Molecular FormulaC16H23BrN2O2
Molecular Weight355.28 g/mol
Exact Mass354.09
IUPAC Name2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESCC(C)c1cc(Br)ccc1OCC(=O)N1CCCNCC1
InChIInChI=1S/C16H23BrN2O2/c1-12(2)14-10-13(17)4-5-15(14)21-11-16(20)19-8-3-6-18-7-9-19/h4-5,10,12,18H,3,6-9,11H2,1-2H3
InChIKeyXGKYUVPEKBAVNY-UHFFFAOYSA-N
XLogP2.77
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (CID 115402269) is 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is CC(C)c1cc(Br)ccc1OCC(=O)N1CCCNCC1.
What is the InChIKey of 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is XGKYUVPEKBAVNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O2/c1-12(2)14-10-13(17)4-5-15(14)21-11-16(20)19-8-3-6-18-7-9-19/h4-5,10,12,18H,3,6-9,11H2,1-2H3.
What are the key properties of 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 355.28 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 115402269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).