1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone

C14H18Br2N2O3 — CID 79406188

IUPAC1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
SMILESCOc1cc(Br)c(OCC(=O)N2CCCNCC2)cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-20-12-7-11(16)13(8-10(12)15)21-9-14(19)18-5-2-3-17-4-6-18/h7-8,17H,2-6,9H2,1H3
InChIKeyMRFZQMNGPGKJMY-UHFFFAOYSA-N
MW422.12 g/mol
LogP2.42
Rot. Bonds4

About 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone

1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone (PubChem CID 79406188) has the molecular formula C14H18Br2N2O3 and a molecular weight of 422.12 g/mol. Its IUPAC name is 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
PubChem CID79406188
Molecular FormulaC14H18Br2N2O3
Molecular Weight422.12 g/mol
Exact Mass419.97
IUPAC Name1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone
SMILESCOc1cc(Br)c(OCC(=O)N2CCCNCC2)cc1Br
InChIInChI=1S/C14H18Br2N2O3/c1-20-12-7-11(16)13(8-10(12)15)21-9-14(19)18-5-2-3-17-4-6-18/h7-8,17H,2-6,9H2,1H3
InChIKeyMRFZQMNGPGKJMY-UHFFFAOYSA-N
XLogP2.42
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.12
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 79403143
2-(4-bromo-2-propan-2-ylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 115402269
1-(1,4-diazepan-1-yl)-2-(2,5-dimethylphenoxy)ethanone;hydrochloride
CID 119417110
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
2-(3-bromo-4-methoxyphenyl)-1-piperazin-1-ylethanone
CID 82135497
2-(4-ethyl-2-methoxyphenoxy)-1-piperazin-1-ylethanone
CID 107664987
2-(3-chloro-2-methylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119418195
2-(2,5-dibromo-4-methoxyphenoxy)-1-piperazin-1-ylpropan-1-one
CID 79406187
3-(2-chloro-4,5-dimethoxyphenyl)-1-(1,4-diazepan-1-yl)propan-1-one
CID 83943607
2-(4-amino-2-bromophenoxy)-1-pyrrolidin-1-ylethanone
CID 154897691
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714

Frequently Asked Questions

What is the IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone?
The IUPAC name of 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone (CID 79406188) is 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone is COc1cc(Br)c(OCC(=O)N2CCCNCC2)cc1Br.
What is the InChIKey of 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone?
The InChIKey is MRFZQMNGPGKJMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18Br2N2O3/c1-20-12-7-11(16)13(8-10(12)15)21-9-14(19)18-5-2-3-17-4-6-18/h7-8,17H,2-6,9H2,1H3.
What are the key properties of 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone?
1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone has a molecular weight of 422.12 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,4-diazepan-1-yl)-2-(2,5-dibromo-4-methoxyphenoxy)ethanone is sourced from PubChem (CID 79406188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).