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

C21H25NO3 — CID 155990787

IUPAC1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c23-20(16-18-8-3-1-4-9-18)22-14-7-12-21(24,13-15-22)17-25-19-10-5-2-6-11-19/h1-6,8-11,24H,7,12-17H2
InChIKeyPYARCBGIKKOONV-UHFFFAOYSA-N
MW339.44 g/mol
LogP3.05
Rot. Bonds5

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

1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone (PubChem CID 155990787) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone.

Molecular Properties

Compound Name1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
PubChem CID155990787
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Name1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone
SMILESO=C(Cc1ccccc1)N1CCCC(O)(COc2ccccc2)CC1
InChIInChI=1S/C21H25NO3/c23-20(16-18-8-3-1-4-9-18)22-14-7-12-21(24,13-15-22)17-25-19-10-5-2-6-11-19/h1-6,8-11,24H,7,12-17H2
InChIKeyPYARCBGIKKOONV-UHFFFAOYSA-N
XLogP3.05
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-(2-methylphenyl)ethanone
CID 155990898
2-(2-chloro-6-fluorophenyl)-1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]ethanone
CID 155991715
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(4-phenylphenyl)ethanone
CID 77085636
(4-ethylphenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991710
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(2-methylphenyl)methanone
CID 155991711
(3,5-difluorophenyl)-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]methanone
CID 155991718
1-[4-[(4-chloro-3,5-dimethylphenoxy)methyl]-4-hydroxyazepan-1-yl]-3-phenylpropan-1-one
CID 155991385
1-(azetidin-1-yl)-2-phenylethanone
CID 18670940
1-[4-(2-phenoxyacetyl)piperazin-1-yl]-2-phenylethanone
CID 695003
1-[4-hydroxy-4-(hydroxymethyl)azepan-1-yl]-2-(2-phenylmethoxyphenyl)ethanone
CID 90651853
1-[4-hydroxy-4-(phenoxymethyl)piperidin-1-yl]-3-pyridin-3-ylpropan-1-one
CID 155990905
[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-(1H-pyrazol-5-yl)methanone
CID 155991697

Frequently Asked Questions

What is the IUPAC name of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone?
The IUPAC name of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone (CID 155990787) is 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone.
What is the SMILES notation for 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone?
The canonical SMILES for 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone is O=C(Cc1ccccc1)N1CCCC(O)(COc2ccccc2)CC1.
What is the InChIKey of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone?
The InChIKey is PYARCBGIKKOONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c23-20(16-18-8-3-1-4-9-18)22-14-7-12-21(24,13-15-22)17-25-19-10-5-2-6-11-19/h1-6,8-11,24H,7,12-17H2.
What are the key properties of 1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone?
1-[4-hydroxy-4-(phenoxymethyl)azepan-1-yl]-2-phenylethanone has a molecular weight of 339.44 g/mol, XLogP of 3.05, 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-phenylethanone is sourced from PubChem (CID 155990787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).