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

C13H17BrN2O2 — CID 62898000

IUPAC4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CCOc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C13H17BrN2O2/c14-11-2-4-12(5-3-11)18-9-8-16-7-1-6-15-13(17)10-16/h2-5H,1,6-10H2,(H,15,17)
InChIKeyKVPUGSNYLINSIF-UHFFFAOYSA-N
MW313.19 g/mol
LogP1.65
Rot. Bonds4

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

4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one (PubChem CID 62898000) has the molecular formula C13H17BrN2O2 and a molecular weight of 313.19 g/mol. Its IUPAC name is 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one.

Molecular Properties

Compound Name4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
PubChem CID62898000
Molecular FormulaC13H17BrN2O2
Molecular Weight313.19 g/mol
Exact Mass312.05
IUPAC Name4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one
SMILESO=C1CN(CCOc2ccc(Br)cc2)CCCN1
InChIInChI=1S/C13H17BrN2O2/c14-11-2-4-12(5-3-11)18-9-8-16-7-1-6-15-13(17)10-16/h2-5H,1,6-10H2,(H,15,17)
InChIKeyKVPUGSNYLINSIF-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

4-[2-(3-oxo-1,4-diazepan-1-yl)ethoxy]benzoic acid
CID 65366467
4-[2-(4-ethoxyphenoxy)ethyl]piperazin-2-one
CID 8962129
4-[2-(4-bromophenoxy)ethyl]-1-methylpiperazin-2-one
CID 64694771
3-[3-(3-oxo-1,4-diazepan-1-yl)propoxy]benzonitrile
CID 65360951
4-[3-(4-aminophenoxy)propyl]piperazin-2-one
CID 43365531
4-[2-(4-quinoxalin-6-ylphenoxy)ethyl]piperazin-2-one
CID 167850022
1-[2-(4-bromophenoxy)ethyl]piperazine-2,6-dione
CID 66062841
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385
4-[2-(4-bromophenoxy)ethyl]-3-ethylpiperazin-2-one
CID 63601043
4-(2-hydroxyethyl)-1,4-diazepan-2-one
CID 14574145
1-[2-(4-bromophenoxy)ethyl]-4-ethylpiperazine
CID 60644690
(3S)-1-[2-(4-bromophenoxy)ethyl]-3-methylpiperazine
CID 104977117

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one?
The IUPAC name of 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one (CID 62898000) is 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one.
What is the SMILES notation for 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one?
The canonical SMILES for 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one is O=C1CN(CCOc2ccc(Br)cc2)CCCN1.
What is the InChIKey of 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one?
The InChIKey is KVPUGSNYLINSIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O2/c14-11-2-4-12(5-3-11)18-9-8-16-7-1-6-15-13(17)10-16/h2-5H,1,6-10H2,(H,15,17).
What are the key properties of 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one?
4-[2-(4-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 4-[2-(4-bromophenoxy)ethyl]-1,4-diazepan-2-one is sourced from PubChem (CID 62898000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).