1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone

C16H23NO4 — CID 112978566

IUPAC1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
SMILESCOc1cc(OC)cc(OCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H23NO4/c1-19-13-9-14(20-2)11-15(10-13)21-12-16(18)17-7-5-3-4-6-8-17/h9-11H,3-8,12H2,1-2H3
InChIKeyAGAIXBHXDXOABP-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.49
Rot. Bonds5

About 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone

1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone (PubChem CID 112978566) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
PubChem CID112978566
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
SMILESCOc1cc(OC)cc(OCC(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H23NO4/c1-19-13-9-14(20-2)11-15(10-13)21-12-16(18)17-7-5-3-4-6-8-17/h9-11H,3-8,12H2,1-2H3
InChIKeyAGAIXBHXDXOABP-UHFFFAOYSA-N
XLogP2.49
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[2-(hydroxymethyl)-4-methoxyphenoxy]-1-pyrrolidin-1-ylethanone
CID 43268016
1-(4-benzylpiperazin-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone
CID 22264488
1-piperidin-1-yl-2-(4-propoxyphenoxy)ethanone
CID 4732677
2-(4-tert-butylphenoxy)-1-piperidin-1-ylethanone
CID 19169351
N-[2-(3,5-dimethoxyphenoxy)ethyl]piperidine-1-carboxamide
CID 112975604
N-[2-(azepan-1-yl)-2-oxoethyl]-3,5-dimethoxybenzamide
CID 26500774
2-[2-[(1S)-1-hydroxyethyl]-5-methoxyphenoxy]-1-piperidin-1-ylethanone
CID 82002837
1-(1,4-diazepan-1-yl)-2-(3-methoxyphenoxy)ethanone;hydrochloride
CID 119414905
1-(azepan-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)ethanone
CID 134007939
2-[4-[4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenoxy]phenoxy]-1-pyrrolidin-1-ylethanone
CID 178065020
1-cyclohexyl-2-(3,5-dimethoxyphenoxy)ethanone
CID 115582293
2-(3-hydroxyphenoxy)-1-piperidin-1-ylethanone
CID 43143553

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone (CID 112978566) is 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone is COc1cc(OC)cc(OCC(=O)N2CCCCCC2)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone?
The InChIKey is AGAIXBHXDXOABP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-19-13-9-14(20-2)11-15(10-13)21-12-16(18)17-7-5-3-4-6-8-17/h9-11H,3-8,12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone?
1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone has a molecular weight of 293.36 g/mol, XLogP of 2.49, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(3,5-dimethoxyphenoxy)ethanone is sourced from PubChem (CID 112978566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).