1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone

C22H27NO3 — CID 155990898

IUPAC1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C22H27NO3/c1-18-8-5-6-9-19(18)16-21(24)23-14-7-12-22(25,13-15-23)17-26-20-10-3-2-4-11-20/h2-6,8-11,25H,7,12-17H2,1H3
InChIKeyXGWMUMPVVYOHIB-UHFFFAOYSA-N
MW353.46 g/mol
LogP3.36
Rot. Bonds5

About 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone

1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone (PubChem CID 155990898) has the molecular formula C22H27NO3 and a molecular weight of 353.46 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
PubChem CID155990898
Molecular FormulaC22H27NO3
Molecular Weight353.46 g/mol
Exact Mass353.20
IUPAC Name1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
SMILESCc1ccccc1CC(=O)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C22H27NO3/c1-18-8-5-6-9-19(18)16-21(24)23-14-7-12-22(25,13-15-23)17-26-20-10-3-2-4-11-20/h2-6,8-11,25H,7,12-17H2,1H3
InChIKeyXGWMUMPVVYOHIB-UHFFFAOYSA-N
XLogP3.36
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.46
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
CID 155990787
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
CID 155991715
1-(4-hydroxy-4-methylpiperidin-1-yl)-2-(2-methylphenyl)ethanone
CID 80706813
(3-fluoro-4-methylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991713
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(6-methyl-2-pyridinyl)methanone
CID 155990807
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
1-[(3R)-3-[(4-fluorophenoxy)methyl]-3-(2-morpholin-4-yl-2-oxoethyl)piperidin-1-yl]-2-(2-methylphenyl)ethanone
CID 124944454
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
2-(2-fluorophenyl)-1-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]ethanone
CID 95715359
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone?
The IUPAC name of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone (CID 155990898) is 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone?
The canonical SMILES for 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone is Cc1ccccc1CC(=O)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone?
The InChIKey is XGWMUMPVVYOHIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO3/c1-18-8-5-6-9-19(18)16-21(24)23-14-7-12-22(25,13-15-23)17-26-20-10-3-2-4-11-20/h2-6,8-11,25H,7,12-17H2,1H3.
What are the key properties of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone?
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone has a molecular weight of 353.46 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone is sourced from PubChem (CID 155990898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).