3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one

C15H21NO3 — CID 43503545

IUPAC3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one
SMILESCCC(O)c1ccccc1OC1CCCCNC1=O
InChIInChI=1S/C15H21NO3/c1-2-12(17)11-7-3-4-8-13(11)19-14-9-5-6-10-16-15(14)18/h3-4,7-8,12,14,17H,2,5-6,9-10H2,1H3,(H,16,18)
InChIKeyHGEGMWGYMAUDSG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.18
Rot. Bonds4

About 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one

3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one (PubChem CID 43503545) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one.

Molecular Properties

Compound Name3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one
PubChem CID43503545
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Name3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one
SMILESCCC(O)c1ccccc1OC1CCCCNC1=O
InChIInChI=1S/C15H21NO3/c1-2-12(17)11-7-3-4-8-13(11)19-14-9-5-6-10-16-15(14)18/h3-4,7-8,12,14,17H,2,5-6,9-10H2,1H3,(H,16,18)
InChIKeyHGEGMWGYMAUDSG-UHFFFAOYSA-N
XLogP2.18
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyclopentyloxyphenyl)propan-1-ol
CID 43503588
3-[4-bromo-2-[1-(ethylamino)ethyl]phenoxy]azepan-2-one
CID 62393069
3-[2-(1-aminoethyl)-4-bromophenoxy]azepan-2-one
CID 62369381
(1R)-1-[2-(2-bicyclo[2.2.1]heptanyloxy)phenyl]propan-1-ol
CID 114245584
3-[3-[(1R)-1-hydroxyethyl]phenoxy]azepan-2-one
CID 55189361
3-(2,4,5-trichlorophenoxy)azepan-2-one
CID 24595387
(1S)-1-[2-(oxan-3-yloxy)phenyl]propan-1-ol
CID 107135067
3-(2-acetylphenoxy)pyrrolidin-2-one
CID 117051792
3-[4-methyl-2-[(propan-2-ylamino)methyl]phenoxy]azepan-2-one
CID 63327046
3-(5-bromo-2-methylphenoxy)azepan-2-one
CID 107284075
1-cyclopentyl-3-[2-(1-hydroxypropyl)phenoxy]propan-2-ol
CID 103158943
N-cyclopentyl-2-[2-(1-hydroxypropyl)phenoxy]propanamide
CID 43503517

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one?
The IUPAC name of 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one (CID 43503545) is 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one.
What is the SMILES notation for 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one?
The canonical SMILES for 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one is CCC(O)c1ccccc1OC1CCCCNC1=O.
What is the InChIKey of 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one?
The InChIKey is HGEGMWGYMAUDSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-2-12(17)11-7-3-4-8-13(11)19-14-9-5-6-10-16-15(14)18/h3-4,7-8,12,14,17H,2,5-6,9-10H2,1H3,(H,16,18).
What are the key properties of 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one?
3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one has a molecular weight of 263.34 g/mol, XLogP of 2.18, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1-hydroxypropyl)phenoxy]azepan-2-one is sourced from PubChem (CID 43503545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).