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

C15H20N2O3 — CID 119417714

IUPAC2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCCNCC2)c1
InChIInChI=1S/C15H20N2O3/c1-12(18)13-4-2-5-14(10-13)20-11-15(19)17-8-3-6-16-7-9-17/h2,4-5,10,16H,3,6-9,11H2,1H3
InChIKeyRAXWILYCBLWVQI-UHFFFAOYSA-N
MW276.34 g/mol
LogP1.09
Rot. Bonds4

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

2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (PubChem CID 119417714) has the molecular formula C15H20N2O3 and a molecular weight of 276.34 g/mol. Its IUPAC name is 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
PubChem CID119417714
Molecular FormulaC15H20N2O3
Molecular Weight276.34 g/mol
Exact Mass276.15
IUPAC Name2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
SMILESCC(=O)c1cccc(OCC(=O)N2CCCNCC2)c1
InChIInChI=1S/C15H20N2O3/c1-12(18)13-4-2-5-14(10-13)20-11-15(19)17-8-3-6-16-7-9-17/h2,4-5,10,16H,3,6-9,11H2,1H3
InChIKeyRAXWILYCBLWVQI-UHFFFAOYSA-N
XLogP1.09
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
N,N-dimethyl-3-(2-oxo-2-piperazin-1-ylethoxy)benzamide
CID 28916795
2-(3-acetylphenoxy)-1-morpholin-4-ylethanone
CID 685737
1-(1,4-diazepan-1-yl)-2-[3-(trifluoromethyl)phenoxy]ethanone;hydrochloride
CID 119415304
2-(3-methylphenoxy)-1-piperazin-1-ylethanone;hydrochloride
CID 119402543
1-(1,4-diazepan-1-yl)-2-(3-nitrophenoxy)ethanone;hydrochloride
CID 119414120
2-(3-acetylphenoxy)-1-(4-aminopiperidin-1-yl)ethanone
CID 119376034
2-(4-benzoylphenoxy)-1-(1,4-diazepan-1-yl)ethanone
CID 119415956
1,4-diazepan-1-yl-[3-(2-methoxyethoxy)phenyl]methanone
CID 119414051
methyl 3-(2-oxo-2-pyrrolidin-1-ylethoxy)benzoate
CID 112786434
2-(3-chloro-4-fluorophenoxy)-1-(1,4-diazepan-1-yl)ethanone;hydrochloride
CID 119416174
3-[2-(4-acetyl-1,4-diazepan-1-yl)-2-oxoethoxy]-N-methylbenzamide
CID 146084564

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The IUPAC name of 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone (CID 119417714) is 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone.
What is the SMILES notation for 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The canonical SMILES for 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is CC(=O)c1cccc(OCC(=O)N2CCCNCC2)c1.
What is the InChIKey of 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
The InChIKey is RAXWILYCBLWVQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O3/c1-12(18)13-4-2-5-14(10-13)20-11-15(19)17-8-3-6-16-7-9-17/h2,4-5,10,16H,3,6-9,11H2,1H3.
What are the key properties of 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone?
2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone has a molecular weight of 276.34 g/mol, XLogP of 1.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-acetylphenoxy)-1-(1,4-diazepan-1-yl)ethanone is sourced from PubChem (CID 119417714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).