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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(4-bromo-2-propan-2-ylphenoxy)-1-piperidin-1-ylethanone
CID 19201398
2-[4-bromo-2-[(1S)-1-hydroxyethyl]phenoxy]-1-pyrrolidin-1-ylethanone
CID 78932602
2-[4-bromo-2-[(1R)-1-hydroxyethyl]phenoxy]-1-piperidin-1-ylethanone
CID 63365992
2-(4-bromo-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 115402268
1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
CID 79406188
1-(azepan-1-yl)-2-[5-bromo-2-(1-hydroxyethyl)phenoxy]ethanone
CID 102948266
1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119417235
2-(2,4-dibromophenoxy)-1-[4-[2-(2,4-dibromophenoxy)acetyl]piperazin-1-yl]ethanone
CID 5163017
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
1-(azetidin-1-yl)-2-(4-bromo-2-fluorophenoxy)ethanone
CID 78799892
2-(3-methyl-4-propan-2-ylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119403032

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).