1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one

C17H25NO2 — CID 107406380

IUPAC1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCC(C)(O)CC1)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-3-15(14-8-5-4-6-9-14)16(19)18-12-7-10-17(2,20)11-13-18/h4-6,8-9,15,20H,3,7,10-13H2,1-2H3
InChIKeyKWPKHCLXPXEVKJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP2.94
Rot. Bonds3

About 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one

1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one (PubChem CID 107406380) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
PubChem CID107406380
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one
SMILESCCC(C(=O)N1CCCC(C)(O)CC1)c1ccccc1
InChIInChI=1S/C17H25NO2/c1-3-15(14-8-5-4-6-9-14)16(19)18-12-7-10-17(2,20)11-13-18/h4-6,8-9,15,20H,3,7,10-13H2,1-2H3
InChIKeyKWPKHCLXPXEVKJ-UHFFFAOYSA-N
XLogP2.94
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-methyl-1-(2-phenylbutanoyl)piperidine-4-carbothioamide
CID 107161116
1-(4-methyl-1,4-diazepan-1-yl)-2-phenylbutan-1-one
CID 6467944
(2R)-2-amino-1-(4-hydroxy-4-methylpiperidin-1-yl)-2-phenylethanone
CID 81102948
(2S)-1-morpholin-4-yl-2-phenylbutan-1-one
CID 670056
1-(4-cyclopropylidenepiperidin-1-yl)-2-phenylbutan-1-one
CID 121186844
2-bromo-1-(4-hydroxy-4-methylazepan-1-yl)butan-1-one
CID 107404078
3-amino-1-(4,4-dimethylpiperidin-1-yl)-2-phenylpropan-1-one
CID 62937432
2-phenyl-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-1-one
CID 2970650
(2R)-1-[4-(2-oxo-2-piperidin-1-ylethyl)-4-(phenoxymethyl)piperidin-1-yl]-2-phenylbutan-1-one
CID 124962429
1-[4-(2-aminoethyl)-1,4-diazepan-1-yl]-2-phenylbutan-1-one
CID 43251729
1-(azocan-1-yl)-2-phenylpentan-1-one
CID 55354834
(2S)-1-(4-methylsulfonylpiperazin-1-yl)-2-phenylbutan-1-one
CID 1246525

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one?
The IUPAC name of 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one (CID 107406380) is 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one.
What is the SMILES notation for 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one?
The canonical SMILES for 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one is CCC(C(=O)N1CCCC(C)(O)CC1)c1ccccc1.
What is the InChIKey of 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one?
The InChIKey is KWPKHCLXPXEVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-3-15(14-8-5-4-6-9-14)16(19)18-12-7-10-17(2,20)11-13-18/h4-6,8-9,15,20H,3,7,10-13H2,1-2H3.
What are the key properties of 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one?
1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one has a molecular weight of 275.39 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-4-methylazepan-1-yl)-2-phenylbutan-1-one is sourced from PubChem (CID 107406380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).