1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one

C13H17BrN2O2 — CID 65362287

IUPAC1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c14-11-3-1-4-12(9-11)18-8-7-16-6-2-5-15-10-13(16)17/h1,3-4,9,15H,2,5-8,10H2
InChIKeyWHXCSMBXEWAGLY-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.65
Rot. Bonds4

About 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one

1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one (PubChem CID 65362287) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one
PubChem CID65362287
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one
SMILESO=C1CNCCCN1CCOc1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O2/c14-11-3-1-4-12(9-11)18-8-7-16-6-2-5-15-10-13(16)17/h1,3-4,9,15H,2,5-8,10H2
InChIKeyWHXCSMBXEWAGLY-UHFFFAOYSA-N
XLogP1.65
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.19
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(3-methylphenoxy)ethyl]piperazin-2-one
CID 64564764
1-[2-(3-bromophenoxy)ethyl]-5,5-dimethylazepan-2-one
CID 65284195
1-[2-(3-bromophenoxy)ethyl]pyrrole-2,5-dione
CID 82124588
1-[2-(3-methoxyphenoxy)ethyl]pyrrolidin-2-one
CID 94686427
1-[2-(3-bromophenoxy)ethyl]piperidine;oxalic acid
CID 2924023
1-[2-(3-aminophenoxy)ethyl]piperidin-2-one
CID 43365814
1-[2-(3-bromophenoxy)ethyl]-6-methyl-3,4-dihydro-2H-quinoline
CID 60643831
2-[2-(3-bromophenoxy)ethyl]isoindole-1,3-dione;ethane
CID 91468658
3-[2-(2-oxoazocan-1-yl)ethoxy]benzonitrile
CID 43289123
1-[(5-bromo-2-methoxyphenyl)methyl]-1,4-diazepan-2-one
CID 65361687
1-[4-(3-bromophenoxy)butyl]piperidine
CID 2297384
1-[2-(3-bromophenoxy)ethyl]-4-(2-chloroethyl)-1,4-diazepane
CID 63387700

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one (CID 65362287) is 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one is O=C1CNCCCN1CCOc1cccc(Br)c1.
What is the InChIKey of 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one?
The InChIKey is WHXCSMBXEWAGLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-3-1-4-12(9-11)18-8-7-16-6-2-5-15-10-13(16)17/h1,3-4,9,15H,2,5-8,10H2.
What are the key properties of 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one?
1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one has a molecular weight of 313.19 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenoxy)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 65362287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).