1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone

C15H21NO2 — CID 114218460

IUPAC1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone
SMILESCCC1CN(c2ccc(C(C)=O)cc2)CCCO1
InChIInChI=1S/C15H21NO2/c1-3-15-11-16(9-4-10-18-15)14-7-5-13(6-8-14)12(2)17/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyNHAMAAMVCBDDBG-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.89
Rot. Bonds3

About 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone

1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone (PubChem CID 114218460) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone
PubChem CID114218460
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone
SMILESCCC1CN(c2ccc(C(C)=O)cc2)CCCO1
InChIInChI=1S/C15H21NO2/c1-3-15-11-16(9-4-10-18-15)14-7-5-13(6-8-14)12(2)17/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyNHAMAAMVCBDDBG-UHFFFAOYSA-N
XLogP2.89
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-ethyl-1,4-oxazepan-4-yl)benzonitrile
CID 114217515
1-[2-bromo-4-(2-ethylmorpholin-4-yl)phenyl]ethanone
CID 114068612
1-[4-(3-propylpiperidin-1-yl)phenyl]ethanone
CID 142154089
3-(2-ethylmorpholin-4-yl)benzoic acid
CID 102822701
(1R)-1-[5-(2-ethyl-1,4-oxazepan-4-yl)-2-pyridinyl]ethanamine
CID 114218474
(2-ethylmorpholin-4-yl)-(4-sulfanylphenyl)methanone
CID 107023047
(2S)-2-ethyl-4-(4-nitrophenyl)morpholine
CID 95151191
5-chloro-2-(2-ethyl-1,4-oxazepan-4-yl)benzoic acid
CID 114218452
ethyl 1-(4-acetylphenyl)piperidine-3-carboxylate
CID 43176930
1-[4-[4-(4-morpholin-4-ylphenyl)piperazin-1-yl]phenyl]ethanone
CID 20729332
1-[4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)phenyl]ethanone
CID 63150977
1-[4-(2-ethylmorpholine-4-carbonyl)phenyl]pyrrolidin-2-one
CID 42943561

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone?
The IUPAC name of 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone (CID 114218460) is 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone?
The canonical SMILES for 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone is CCC1CN(c2ccc(C(C)=O)cc2)CCCO1.
What is the InChIKey of 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone?
The InChIKey is NHAMAAMVCBDDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-3-15-11-16(9-4-10-18-15)14-7-5-13(6-8-14)12(2)17/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone?
1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone has a molecular weight of 247.34 g/mol, XLogP of 2.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-ethyl-1,4-oxazepan-4-yl)phenyl]ethanone is sourced from PubChem (CID 114218460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).