1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone

C16H23NO4 — CID 116636305

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C16H23NO4/c1-20-14-6-8-15(9-7-14)21-12-16(19)17-10-4-2-3-5-13(17)11-18/h6-9,13,18H,2-5,10-12H2,1H3
InChIKeyKBZVERHVWMSCIW-UHFFFAOYSA-N
MW293.36 g/mol
LogP1.84
Rot. Bonds5

About 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone

1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone (PubChem CID 116636305) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
PubChem CID116636305
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
SMILESCOc1ccc(OCC(=O)N2CCCCCC2CO)cc1
InChIInChI=1S/C16H23NO4/c1-20-14-6-8-15(9-7-14)21-12-16(19)17-10-4-2-3-5-13(17)11-18/h6-9,13,18H,2-5,10-12H2,1H3
InChIKeyKBZVERHVWMSCIW-UHFFFAOYSA-N
XLogP1.84
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone with MolForge

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Related Compounds

1-(2-ethylpiperidin-1-yl)-2-(4-methoxyphenoxy)ethanone
CID 78762202
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875
2-(3,4-dimethylphenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636323
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
2-(4-bromophenoxy)-1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]ethanone
CID 66262292
1-[(2R)-2-[2-(benzenesulfonyl)ethyl]piperidin-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 34949610
1-[2-(hydroxymethyl)azepan-1-yl]-3-(4-methylphenoxy)propan-1-one
CID 116636124
3-[4-[2-[2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethoxy]phenyl]-6-methoxychromen-2-one
CID 45371283
1-[2-(hydroxymethyl)azepan-1-yl]-2-(2-methylphenoxy)ethanone
CID 116636020
2-[4-(aminomethyl)phenoxy]-1-(2-ethylazepan-1-yl)ethanone
CID 104688680
2-(3-chlorophenoxy)-1-[2-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43421400
1-[2-(aminomethyl)piperidin-1-yl]-2-(4-ethoxyphenoxy)ethanone;hydrochloride
CID 119468043

Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone (CID 116636305) is 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone is COc1ccc(OCC(=O)N2CCCCCC2CO)cc1.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
The InChIKey is KBZVERHVWMSCIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-20-14-6-8-15(9-7-14)21-12-16(19)17-10-4-2-3-5-13(17)11-18/h6-9,13,18H,2-5,10-12H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone?
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone has a molecular weight of 293.36 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone is sourced from PubChem (CID 116636305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).