[4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone

C16H19NO3 — CID 137412334

IUPAC[4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
SMILESC#CC(O)c1ccc(C(=O)N2CCC(OC)CC2)cc1
InChIInChI=1S/C16H19NO3/c1-3-15(18)12-4-6-13(7-5-12)16(19)17-10-8-14(20-2)9-11-17/h1,4-7,14-15,18H,8-11H2,2H3
InChIKeyAYQXGECRUCIZTO-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.60
Rot. Bonds3

About [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone

[4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone (PubChem CID 137412334) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone.

Molecular Properties

Compound Name[4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
PubChem CID137412334
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name[4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
SMILESC#CC(O)c1ccc(C(=O)N2CCC(OC)CC2)cc1
InChIInChI=1S/C16H19NO3/c1-3-15(18)12-4-6-13(7-5-12)16(19)17-10-8-14(20-2)9-11-17/h1,4-7,14-15,18H,8-11H2,2H3
InChIKeyAYQXGECRUCIZTO-UHFFFAOYSA-N
XLogP1.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-cyclobutylprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 137412335
[2-fluoro-5-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone
CID 137412336
[4-(1-hydroxyprop-2-ynyl)phenyl]-piperazin-1-ylmethanone
CID 175193029
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)benzenecarboximidamide
CID 43373259
[4-(aminomethyl)phenyl]-(4-methoxypiperidin-1-yl)methanone;hydrochloride
CID 119275334
(3,4-dimethoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 110725273
(3,5-dihydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 113355600
(3-hydroxy-4-methoxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 79673435
(3-amino-4-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43372645
(4-bromo-3-methylphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 112705709
(3-chloro-4-hydroxyphenyl)-(4-methoxypiperidin-1-yl)methanone
CID 43216506
(3-bromo-4-fluorophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 103706547

Frequently Asked Questions

What is the IUPAC name of [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The IUPAC name of [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone (CID 137412334) is [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone.
What is the SMILES notation for [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The canonical SMILES for [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone is C#CC(O)c1ccc(C(=O)N2CCC(OC)CC2)cc1.
What is the InChIKey of [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
The InChIKey is AYQXGECRUCIZTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO3/c1-3-15(18)12-4-6-13(7-5-12)16(19)17-10-8-14(20-2)9-11-17/h1,4-7,14-15,18H,8-11H2,2H3.
What are the key properties of [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone?
[4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone has a molecular weight of 273.33 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-hydroxyprop-2-ynyl)phenyl]-(4-methoxypiperidin-1-yl)methanone is sourced from PubChem (CID 137412334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).