1-(3-hydroxy-3-phenylpropyl)azocan-2-one

C16H23NO2 — CID 116693124

IUPAC1-(3-hydroxy-3-phenylpropyl)azocan-2-one
SMILESO=C1CCCCCCN1CCC(O)c1ccccc1
InChIInChI=1S/C16H23NO2/c18-15(14-8-4-3-5-9-14)11-13-17-12-7-2-1-6-10-16(17)19/h3-5,8-9,15,18H,1-2,6-7,10-13H2
InChIKeyFLWAWJTXYLEOGH-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.90
Rot. Bonds4

About 1-(3-hydroxy-3-phenylpropyl)azocan-2-one

1-(3-hydroxy-3-phenylpropyl)azocan-2-one (PubChem CID 116693124) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 1-(3-hydroxy-3-phenylpropyl)azocan-2-one.

Molecular Properties

Compound Name1-(3-hydroxy-3-phenylpropyl)azocan-2-one
PubChem CID116693124
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name1-(3-hydroxy-3-phenylpropyl)azocan-2-one
SMILESO=C1CCCCCCN1CCC(O)c1ccccc1
InChIInChI=1S/C16H23NO2/c18-15(14-8-4-3-5-9-14)11-13-17-12-7-2-1-6-10-16(17)19/h3-5,8-9,15,18H,1-2,6-7,10-13H2
InChIKeyFLWAWJTXYLEOGH-UHFFFAOYSA-N
XLogP2.90
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-(3-hydroxy-3-phenylpropyl)-3-(2-oxopyrrolidin-1-yl)propanamide
CID 111471868
(5R)-5-tert-butyl-1-[(3R)-3-hydroxy-3-phenylpropyl]azepan-2-one
CID 101045284
1-[3-[(2-hydroxy-2-phenylethyl)amino]propyl]pyrrolidin-2-one
CID 4213266
N-[2-(2-oxopiperidin-1-yl)ethyl]-2,2-diphenylacetamide
CID 110722740
1-(3-amino-2-phenylpropyl)piperidin-2-one
CID 64538651
1-(3-hydroxy-3-methoxypropyl)azepan-2-one
CID 146591726
N-(2-methyl-1-phenylpropyl)-3-(2-oxoazepan-1-yl)propanamide
CID 131945632
3-(2-oxoazocan-1-yl)-2-phenylpropanethioamide
CID 64535933
2-[(2R)-2-[(2R)-2-hydroxy-2-phenylethyl]azepan-1-yl]-N-[3-(2-oxoazepan-1-yl)propyl]acetamide
CID 96534867
1-(2-phenoxyethyl)azepan-2-one
CID 10513813
2-(3-hydroxy-3-phenylpropyl)-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 116693206
1-[(3S)-3-(2-oxoazepan-1-yl)butyl]azepan-2-one
CID 139182076

Frequently Asked Questions

What is the IUPAC name of 1-(3-hydroxy-3-phenylpropyl)azocan-2-one?
The IUPAC name of 1-(3-hydroxy-3-phenylpropyl)azocan-2-one (CID 116693124) is 1-(3-hydroxy-3-phenylpropyl)azocan-2-one.
What is the SMILES notation for 1-(3-hydroxy-3-phenylpropyl)azocan-2-one?
The canonical SMILES for 1-(3-hydroxy-3-phenylpropyl)azocan-2-one is O=C1CCCCCCN1CCC(O)c1ccccc1.
What is the InChIKey of 1-(3-hydroxy-3-phenylpropyl)azocan-2-one?
The InChIKey is FLWAWJTXYLEOGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c18-15(14-8-4-3-5-9-14)11-13-17-12-7-2-1-6-10-16(17)19/h3-5,8-9,15,18H,1-2,6-7,10-13H2.
What are the key properties of 1-(3-hydroxy-3-phenylpropyl)azocan-2-one?
1-(3-hydroxy-3-phenylpropyl)azocan-2-one has a molecular weight of 261.37 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-hydroxy-3-phenylpropyl)azocan-2-one is sourced from PubChem (CID 116693124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).