4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one

C16H23NO2 — CID 55153161

IUPAC4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
SMILESCC1CN(CCCC(=O)c2ccccc2)CCCO1
InChIInChI=1S/C16H23NO2/c1-14-13-17(11-6-12-19-14)10-5-9-16(18)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyXPRZOUILAHOXGK-UHFFFAOYSA-N
MW261.36 g/mol
LogP2.76
Rot. Bonds5

About 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one

4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one (PubChem CID 55153161) has the molecular formula C16H23NO2 and a molecular weight of 261.36 g/mol. Its IUPAC name is 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one.

Molecular Properties

Compound Name4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
PubChem CID55153161
Molecular FormulaC16H23NO2
Molecular Weight261.36 g/mol
Exact Mass261.17
IUPAC Name4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one
SMILESCC1CN(CCCC(=O)c2ccccc2)CCCO1
InChIInChI=1S/C16H23NO2/c1-14-13-17(11-6-12-19-14)10-5-9-16(18)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3
InChIKeyXPRZOUILAHOXGK-UHFFFAOYSA-N
XLogP2.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.36
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-methyl-1,4-oxazepan-4-yl)-1-(4-methylphenyl)propan-1-one
CID 62972993
1-(4-bromophenyl)-3-(2-methyl-1,4-oxazepan-4-yl)propan-1-one
CID 55140173
N-[3-(2-methyl-1,4-oxazepan-4-yl)propyl]aniline
CID 62966555
4-(2-methyl-1,4-oxazepan-4-yl)butanehydrazide
CID 63583172
4-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-1-phenylbutan-1-one
CID 63151034
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-amine
CID 55205489
N-(4-aminophenyl)-4-(2-methyl-1,4-oxazepan-4-yl)butanamide
CID 62988421
4-(9-bromononyl)-2-methyl-1,4-oxazepane
CID 105343753
2-[3-(2-methyl-1,4-oxazepan-4-yl)propoxy]aniline
CID 62987901
1-phenyl-5-[2-(pyrrolidin-1-ylmethyl)-1,4-oxazepan-4-yl]pentane-1,5-dione
CID 90653809
N-[2-(aminomethyl)phenyl]-3-(2-methyl-1,4-oxazepan-4-yl)propanamide
CID 62986882
1-(4-fluorophenyl)-4-(2-phenylmorpholin-4-yl)butan-1-one
CID 2893561

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one?
The IUPAC name of 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one (CID 55153161) is 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one.
What is the SMILES notation for 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one?
The canonical SMILES for 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one is CC1CN(CCCC(=O)c2ccccc2)CCCO1.
What is the InChIKey of 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one?
The InChIKey is XPRZOUILAHOXGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-14-13-17(11-6-12-19-14)10-5-9-16(18)15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3.
What are the key properties of 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one?
4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one has a molecular weight of 261.36 g/mol, XLogP of 2.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,4-oxazepan-4-yl)-1-phenylbutan-1-one is sourced from PubChem (CID 55153161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).