2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone

C20H22N2O3 — CID 119415956

IUPAC2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(=O)N2CCCNCC2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(22-13-4-11-21-12-14-22)15-25-18-9-7-17(8-10-18)20(24)16-5-2-1-3-6-16/h1-3,5-10,21H,4,11-15H2
InChIKeyLWBIEGVQIXEBJV-UHFFFAOYSA-N
MW338.41 g/mol
LogP2.12
Rot. Bonds5

About 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone

2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 119415956) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
PubChem CID119415956
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESO=C(c1ccccc1)c1ccc(OCC(=O)N2CCCNCC2)cc1
InChIInChI=1S/C20H22N2O3/c23-19(22-13-4-11-21-12-14-22)15-25-18-9-7-17(8-10-18)20(24)16-5-2-1-3-6-16/h1-3,5-10,21H,4,11-15H2
InChIKeyLWBIEGVQIXEBJV-UHFFFAOYSA-N
XLogP2.12
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(4-fluorobenzoyl)phenoxy]-1-piperazin-1-ylethanone
CID 167771023
4-(2-oxo-2-piperazin-1-ylethoxy)benzoic acid
CID 82147640
1-piperazin-1-yl-2-[4-(pyrrolidine-1-carbonyl)phenoxy]ethanone
CID 28916794
2-(4-benzoylphenoxy)-1-(3-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119578085
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119417714
1-(azocan-1-yl)-2-[4-(4-fluorobenzoyl)phenoxy]ethanone
CID 55397362
1-(1,4-diazepan-1-yl)-2-(4-propan-2-ylphenoxy)ethanone;hydrochloride
CID 119417235
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
1-(azetidin-1-yl)-2-(4-phenoxyphenoxy)ethanone
CID 47018240
2-naphthalen-2-yloxy-1-piperazin-1-ylethanone;hydrochloride
CID 119400066
1-(1,4-diazepan-1-yl)-4-phenylbutane-1,4-dione;hydrochloride
CID 119418359
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (CID 119415956) is 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is O=C(c1ccccc1)c1ccc(OCC(=O)N2CCCNCC2)cc1.
What is the InChIKey of 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is LWBIEGVQIXEBJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c23-19(22-13-4-11-21-12-14-22)15-25-18-9-7-17(8-10-18)20(24)16-5-2-1-3-6-16/h1-3,5-10,21H,4,11-15H2.
What are the key properties of 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 338.41 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 119415956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).