1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone

C18H23NO2 — CID 88914507

IUPAC1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone
SMILESC#Cc1ccc(OCC2CCN(C(C)=O)CC2)c(CC)c1
InChIInChI=1S/C18H23NO2/c1-4-15-6-7-18(17(5-2)12-15)21-13-16-8-10-19(11-9-16)14(3)20/h1,6-7,12,16H,5,8-11,13H2,2-3H3
InChIKeyJTTAQDHZZZKPOD-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.87
Rot. Bonds4

About 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone

1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone (PubChem CID 88914507) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone
PubChem CID88914507
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Name1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone
SMILESC#Cc1ccc(OCC2CCN(C(C)=O)CC2)c(CC)c1
InChIInChI=1S/C18H23NO2/c1-4-15-6-7-18(17(5-2)12-15)21-13-16-8-10-19(11-9-16)14(3)20/h1,6-7,12,16H,5,8-11,13H2,2-3H3
InChIKeyJTTAQDHZZZKPOD-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone (CID 88914507) is 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone is C#Cc1ccc(OCC2CCN(C(C)=O)CC2)c(CC)c1.
What is the InChIKey of 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone?
The InChIKey is JTTAQDHZZZKPOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NO2/c1-4-15-6-7-18(17(5-2)12-15)21-13-16-8-10-19(11-9-16)14(3)20/h1,6-7,12,16H,5,8-11,13H2,2-3H3.
What are the key properties of 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone?
1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone has a molecular weight of 285.39 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(2-ethyl-4-ethynylphenoxy)methyl]piperidin-1-yl]ethanone is sourced from PubChem (CID 88914507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).