2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone

C15H20BrNO3 — CID 119037619

IUPAC2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
SMILESCCC1CN(C(=O)COc2ccc(Br)cc2)CCCO1
InChIInChI=1S/C15H20BrNO3/c1-2-13-10-17(8-3-9-19-13)15(18)11-20-14-6-4-12(16)5-7-14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyFFNULZUQQFEVQJ-UHFFFAOYSA-N
MW342.23 g/mol
LogP2.86
Rot. Bonds4

About 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone

2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone (PubChem CID 119037619) has the molecular formula C15H20BrNO3 and a molecular weight of 342.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
PubChem CID119037619
Molecular FormulaC15H20BrNO3
Molecular Weight342.23 g/mol
Exact Mass341.06
IUPAC Name2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
SMILESCCC1CN(C(=O)COc2ccc(Br)cc2)CCCO1
InChIInChI=1S/C15H20BrNO3/c1-2-13-10-17(8-3-9-19-13)15(18)11-20-14-6-4-12(16)5-7-14/h4-7,13H,2-3,8-11H2,1H3
InChIKeyFFNULZUQQFEVQJ-UHFFFAOYSA-N
XLogP2.86
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.23
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone with MolForge

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Related Compounds

methyl 1-[2-(4-bromophenoxy)acetyl]piperidine-3-carboxylate
CID 78918831
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 4961230
2-(4-methylphenoxy)-1-[(2S)-2-[(4-methylphenoxy)methyl]morpholin-4-yl]ethanone
CID 92757449
2-[4-(aminomethyl)phenoxy]-1-(2-methyl-1,4-oxazepan-4-yl)ethanone
CID 62988279
1-[2-(4-bromophenoxy)acetyl]-N-propylpiperidine-3-carboxamide
CID 49403328
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
2-(4-aminophenoxy)-1-[2-(hydroxymethyl)morpholin-4-yl]ethanone
CID 81205392
2-[4-(2-phenoxyacetyl)morpholin-2-yl]acetic acid
CID 66421533
1-[2-(4-bromophenoxy)acetyl]piperidine-3-carbohydrazide
CID 54793928
6-[2-[(2R)-2-ethylmorpholin-4-yl]-2-oxoethoxy]-3,4-dihydro-1H-quinolin-2-one
CID 94014711
2-chloro-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone
CID 130485475
1-[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-2-(4-bromophenoxy)ethanone
CID 124611230

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone (CID 119037619) is 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone is CCC1CN(C(=O)COc2ccc(Br)cc2)CCCO1.
What is the InChIKey of 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
The InChIKey is FFNULZUQQFEVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrNO3/c1-2-13-10-17(8-3-9-19-13)15(18)11-20-14-6-4-12(16)5-7-14/h4-7,13H,2-3,8-11H2,1H3.
What are the key properties of 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone?
2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone has a molecular weight of 342.23 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-(2-ethyl-1,4-oxazepan-4-yl)ethanone is sourced from PubChem (CID 119037619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).