1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone

C13H17BrN2O — CID 62036990

IUPAC1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c14-12-4-1-3-11(9-12)13(17)10-16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2
InChIKeyIPIDKFPAXIJEDT-UHFFFAOYSA-N
MW297.20 g/mol
LogP1.93
Rot. Bonds3

About 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone

1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone (PubChem CID 62036990) has the molecular formula C13H17BrN2O and a molecular weight of 297.20 g/mol. Its IUPAC name is 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
PubChem CID62036990
Molecular FormulaC13H17BrN2O
Molecular Weight297.20 g/mol
Exact Mass296.05
IUPAC Name1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone
SMILESO=C(CN1CCCNCC1)c1cccc(Br)c1
InChIInChI=1S/C13H17BrN2O/c14-12-4-1-3-11(9-12)13(17)10-16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2
InChIKeyIPIDKFPAXIJEDT-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.20
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(1,4-diazepan-1-yl)-1-(3-nitrophenyl)ethanone
CID 62036433
2-(1,4-diazepan-1-yl)-1-(3-propan-2-yloxyphenyl)ethanone
CID 116565581
3-bromo-N-(piperazin-1-ylmethyl)benzamide
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1-(3-bromophenyl)-2-(1,3-dihydroisoindol-2-yl)ethanone
CID 55049854
1-(3-bromophenyl)-2-methyl-3-piperazin-1-ylpropan-1-one
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3-[[2-(1,4-diazepan-1-yl)acetyl]amino]benzamide
CID 62839609
3-(2-pyrrolidin-1-ylacetyl)benzoic acid
CID 115039403
1-(3-bromophenyl)-2-(2,6-dimethylmorpholin-4-yl)ethanone
CID 43227090
1-(3-bromophenyl)-2-(4-ethoxypiperidin-1-yl)ethanone
CID 61215953
1-(2-bromo-3-fluorophenyl)-3-(1,4-diazepan-1-yl)propan-2-one
CID 116565615
1-(5-bromo-2-fluorophenyl)-2-piperazin-1-ylethanone
CID 82263442
1-[2-(3-bromophenyl)-2-oxoethyl]pyrrolidin-2-one
CID 62018803

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone (CID 62036990) is 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone is O=C(CN1CCCNCC1)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone?
The InChIKey is IPIDKFPAXIJEDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN2O/c14-12-4-1-3-11(9-12)13(17)10-16-7-2-5-15-6-8-16/h1,3-4,9,15H,2,5-8,10H2.
What are the key properties of 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone?
1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone has a molecular weight of 297.20 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-2-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 62036990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).