2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

C21H22Br2N2O4 — CID 4961230

IUPAC2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H22Br2N2O4/c22-16-2-6-18(7-3-16)28-14-20(26)24-10-1-11-25(13-12-24)21(27)15-29-19-8-4-17(23)5-9-19/h2-9H,1,10-15H2
InChIKeyYBDOEOGIIWYOKE-UHFFFAOYSA-N
MW526.23 g/mol
LogP3.73
Rot. Bonds6

About 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone

2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (PubChem CID 4961230) has the molecular formula C21H22Br2N2O4 and a molecular weight of 526.23 g/mol. Its IUPAC name is 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
PubChem CID4961230
Molecular FormulaC21H22Br2N2O4
Molecular Weight526.23 g/mol
Exact Mass523.99
IUPAC Name2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
SMILESO=C(COc1ccc(Br)cc1)N1CCCN(C(=O)COc2ccc(Br)cc2)CC1
InChIInChI=1S/C21H22Br2N2O4/c22-16-2-6-18(7-3-16)28-14-20(26)24-10-1-11-25(13-12-24)21(27)15-29-19-8-4-17(23)5-9-19/h2-9H,1,10-15H2
InChIKeyYBDOEOGIIWYOKE-UHFFFAOYSA-N
XLogP3.73
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.23
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[2-(4-bromophenoxy)acetyl]piperidin-4-one
CID 39451901
2-(4-bromophenoxy)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406764
1-(azetidin-1-yl)-2-(4-fluorophenoxy)ethanone
CID 154828949
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-[2-(4-bromophenoxy)acetyl]piperidine-4-carboxylic acid
CID 2462231
(2R)-2-amino-1-[4-[2-(4-bromophenoxy)acetyl]piperazin-1-yl]propan-1-one;hydrochloride
CID 119324380
3-(4-bromophenoxy)-1-pyrrolidin-1-ylpropan-1-one
CID 60751054
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
1-[4-[2-(4-methylphenoxy)acetyl]-1,4-diazepan-1-yl]propan-1-one
CID 110796458
2-[4-(hydroxymethyl)phenoxy]-1-pyrrolidin-1-ylethanone
CID 28561501
1-(4-benzhydrylpiperazin-1-yl)-2-(4-bromophenoxy)ethanone;hydrochloride
CID 2893953
1-(azetidin-1-yl)-2-[4-(methylamino)phenoxy]ethanone
CID 61026928

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone (CID 4961230) is 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is O=C(COc1ccc(Br)cc1)N1CCCN(C(=O)COc2ccc(Br)cc2)CC1.
What is the InChIKey of 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
The InChIKey is YBDOEOGIIWYOKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N2O4/c22-16-2-6-18(7-3-16)28-14-20(26)24-10-1-11-25(13-12-24)21(27)15-29-19-8-4-17(23)5-9-19/h2-9H,1,10-15H2.
What are the key properties of 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone?
2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone has a molecular weight of 526.23 g/mol, XLogP of 3.73, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)-1-[4-[2-(4-bromophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 4961230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).