2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C17H25NO3 — CID 116636323

IUPAC2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCCCC2CO)cc1C
InChIInChI=1S/C17H25NO3/c1-13-7-8-16(10-14(13)2)21-12-17(20)18-9-5-3-4-6-15(18)11-19/h7-8,10,15,19H,3-6,9,11-12H2,1-2H3
InChIKeyRFEMCXAJTGAQAH-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.45
Rot. Bonds4

About 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116636323) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116636323
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESCc1ccc(OCC(=O)N2CCCCCC2CO)cc1C
InChIInChI=1S/C17H25NO3/c1-13-7-8-16(10-14(13)2)21-12-17(20)18-9-5-3-4-6-15(18)11-19/h7-8,10,15,19H,3-6,9,11-12H2,1-2H3
InChIKeyRFEMCXAJTGAQAH-UHFFFAOYSA-N
XLogP2.45
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-2-carboxylic acid
CID 43092192
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636107
2-(4-chloro-3-methylphenoxy)-1-[2-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 60741845
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
2-(2,4-dimethylphenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421409
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
2-[(2R)-1-[3-(3,4-dimethylphenoxy)propanoyl]piperidin-2-yl]acetamide
CID 52811665
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116636323) is 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is Cc1ccc(OCC(=O)N2CCCCCC2CO)cc1C.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is RFEMCXAJTGAQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-13-7-8-16(10-14(13)2)21-12-17(20)18-9-5-3-4-6-15(18)11-19/h7-8,10,15,19H,3-6,9,11-12H2,1-2H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 291.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116636323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).