1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one

C17H21NO2 — CID 81287334

IUPAC1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
SMILESCCc1cc(C#CCCO)ccc1N1CCCCC1=O
InChIInChI=1S/C17H21NO2/c1-2-15-13-14(7-4-6-12-19)9-10-16(15)18-11-5-3-8-17(18)20/h9-10,13,19H,2-3,5-6,8,11-12H2,1H3
InChIKeyNBZYVLFQQCEEQX-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.50
Rot. Bonds3

About 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one

1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one (PubChem CID 81287334) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one.

Molecular Properties

Compound Name1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
PubChem CID81287334
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
SMILESCCc1cc(C#CCCO)ccc1N1CCCCC1=O
InChIInChI=1S/C17H21NO2/c1-2-15-13-14(7-4-6-12-19)9-10-16(15)18-11-5-3-8-17(18)20/h9-10,13,19H,2-3,5-6,8,11-12H2,1H3
InChIKeyNBZYVLFQQCEEQX-UHFFFAOYSA-N
XLogP2.50
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]pyrrolidin-2-one
CID 60813009
1-[4-fluoro-2-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one
CID 54922933
1-[2-chloro-5-(3-hydroxyprop-1-ynyl)phenyl]pyrrolidin-2-one
CID 62909411
1-[4-(4-hydroxybut-1-ynyl)-2-pyridinyl]pyrrolidin-2-one
CID 102821869
1-[2-(4-hydroxybut-1-ynyl)phenyl]pyrrolidin-2-one
CID 60813162
1-[2-(hydroxymethyl)phenyl]piperidin-2-one
CID 100933154
1-[2-(3-hydroxyprop-1-ynyl)-5-methylphenyl]azepan-2-one
CID 82766141
N-[3-[4-(2-oxopiperidin-1-yl)phenyl]prop-2-ynyl]pentanamide
CID 90550971
1-[4-(4-hydroxybut-1-ynyl)-2-methylphenyl]-4-methylpiperidine-2,6-dione
CID 62966319
4-[3-(hydroxymethyl)-4-methylphenyl]but-3-yn-1-ol
CID 130712503
1-[[2-fluoro-5-(3-hydroxyprop-1-ynyl)phenyl]methyl]pyrrolidin-2-one
CID 54971278
3-amino-4-(2-oxoazepan-1-yl)benzonitrile
CID 78967639

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one?
The IUPAC name of 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one (CID 81287334) is 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one.
What is the SMILES notation for 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one?
The canonical SMILES for 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one is CCc1cc(C#CCCO)ccc1N1CCCCC1=O.
What is the InChIKey of 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one?
The InChIKey is NBZYVLFQQCEEQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-2-15-13-14(7-4-6-12-19)9-10-16(15)18-11-5-3-8-17(18)20/h9-10,13,19H,2-3,5-6,8,11-12H2,1H3.
What are the key properties of 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one?
1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one has a molecular weight of 271.36 g/mol, XLogP of 2.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-4-(4-hydroxybut-1-ynyl)phenyl]piperidin-2-one is sourced from PubChem (CID 81287334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).