3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one

C16H23NO2 — CID 62972993

IUPAC3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CCCOC(C)C2)cc1
InChIInChI=1S/C16H23NO2/c1-13-4-6-15(7-5-13)16(18)8-10-17-9-3-11-19-14(2)12-17/h4-7,14H,3,8-12H2,1-2H3
InChIKeyKOQZIJNESJXTEA-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.68
Rot. Bonds4

About 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one

3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one (PubChem CID 62972993) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one.

Molecular Properties

Compound Name3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
PubChem CID62972993
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
SMILESCc1ccc(C(=O)CCN2CCCOC(C)C2)cc1
InChIInChI=1S/C16H23NO2/c1-13-4-6-15(7-5-13)16(18)8-10-17-9-3-11-19-14(2)12-17/h4-7,14H,3,8-12H2,1-2H3
InChIKeyKOQZIJNESJXTEA-UHFFFAOYSA-N
XLogP2.68
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
CID 55153161
1-(4-methylphenyl)-3-pyrrolidin-1-ylpropan-1-one;hydrochloride
CID 3024978
3-[2-(hydroxymethyl)morpholin-4-yl]-1-(4-methylphenyl)propan-1-one
CID 81214433
1-(2-methylmorpholin-4-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110309987
3-[3-(2-hydroxyethyl)piperidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 104926788
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 63635456
3-(4-methyl-1,4-diazepan-1-yl)-1-(4-methylphenyl)propan-1-one
CID 62611633
3-[3-(hydroxymethyl)pyrrolidin-1-yl]-1-(4-methylphenyl)propan-1-one
CID 112628840
2-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylsulfanylphenyl)ethanone
CID 62974882
3-[(1S,6R)-6-methyl-1-oxo-1,4-thiazepan-4-yl]-1-(4-methylphenyl)propan-1-one
CID 124889612
1-(4-methylphenyl)-3-(3-propylpyrrolidin-1-yl)propan-1-one
CID 113418810

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one?
The IUPAC name of 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one (CID 62972993) is 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one.
What is the SMILES notation for 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one?
The canonical SMILES for 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one is Cc1ccc(C(=O)CCN2CCCOC(C)C2)cc1.
What is the InChIKey of 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one?
The InChIKey is KOQZIJNESJXTEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-13-4-6-15(7-5-13)16(18)8-10-17-9-3-11-19-14(2)12-17/h4-7,14H,3,8-12H2,1-2H3.
What are the key properties of 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one?
3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one has a molecular weight of 261.37 g/mol, XLogP of 2.68, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one is sourced from PubChem (CID 62972993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).