1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone

C16H23NO2 — CID 891447

IUPAC1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCCC2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-13-7-8-15(14(2)11-13)19-12-16(18)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyIIYZAPNOICCWID-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.08
Rot. Bonds3

About 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone

1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone (PubChem CID 891447) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone.

Molecular Properties

Compound Name1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone
PubChem CID891447
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone
SMILESCc1ccc(OCC(=O)N2CCCCCC2)c(C)c1
InChIInChI=1S/C16H23NO2/c1-13-7-8-15(14(2)11-13)19-12-16(18)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3
InChIKeyIIYZAPNOICCWID-UHFFFAOYSA-N
XLogP3.08
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(2-Ethylphenoxy)ethyl]azepane hydrochloride
CID 71526742
2-(2,4-dimethylphenoxy)-N-(oxolan-2-ylmethyl)acetamide
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4,5-dihydro-1,4-benzoxazepin-3(2H)-one
CID 919801
Morpholine, 4-((2,4-dimethylphenoxy)acetyl)-
CID 876380
2-(4-ethylphenoxy)-N-(2-phenylethyl)acetamide
CID 673837
2-(2,4-dimethylphenoxy)-N-(2,2,6,6-tetramethylpiperidin-4-yl)acetamide
CID 753654
N-[2-(1-cyclohexen-1-yl)ethyl]-2-(2-methylphenoxy)propanamide
CID 2977623
1-(Azocan-1-yl)-2-(3,4-dimethylphenoxy)ethanone
CID 6468849
1-(4-Morpholinyl)-2-(4-phenylphenoxy)-1-propanone
CID 2968920
N-[2-(1-cyclohexen-1-yl)ethyl]-2-(2-methylphenoxy)acetamide
CID 729861
1-[2-(4-Benzyl-phenoxy)-ethyl]-azepane
CID 10542930
N-cyclopropyl-2-(2,6-dimethylphenoxy)acetamide
CID 974557

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
The IUPAC name of 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone (CID 891447) is 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone.
What is the SMILES notation for 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
The canonical SMILES for 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone is Cc1ccc(OCC(=O)N2CCCCCC2)c(C)c1.
What is the InChIKey of 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
The InChIKey is IIYZAPNOICCWID-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-7-8-15(14(2)11-13)19-12-16(18)17-9-5-3-4-6-10-17/h7-8,11H,3-6,9-10,12H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone?
1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone has a molecular weight of 261.37 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-2-(2,4-dimethylphenoxy)ethanone is sourced from PubChem (CID 891447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).