[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone

C17H21NO3 — CID 107394278

IUPAC[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2cccc(C#CCO)c2)C1
InChIInChI=1S/C17H21NO3/c1-17(21-2)9-5-10-18(13-17)16(20)15-8-3-6-14(12-15)7-4-11-19/h3,6,8,12,19H,5,9-11,13H2,1-2H3
InChIKeyGRAQIMXWJUYATA-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.67
Rot. Bonds2

About [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone

[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone (PubChem CID 107394278) has the molecular formula C17H21NO3 and a molecular weight of 287.36 g/mol. Its IUPAC name is [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
PubChem CID107394278
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
SMILESCOC1(C)CCCN(C(=O)c2cccc(C#CCO)c2)C1
InChIInChI=1S/C17H21NO3/c1-17(21-2)9-5-10-18(13-17)16(20)15-8-3-6-14(12-15)7-4-11-19/h3,6,8,12,19H,5,9-11,13H2,1-2H3
InChIKeyGRAQIMXWJUYATA-UHFFFAOYSA-N
XLogP1.67
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 51.67
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

[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[3-(3-hydroxyprop-1-ynyl)-2-pyridinyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107523372
[3-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394282
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methylazepan-1-yl)methanone
CID 63625131
(4-bromo-3-hydroxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470874
(4-hydroxy-3-methylphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470864
[3-(3-aminoprop-1-ynyl)phenyl]-(4-hydroxy-4-methylazepan-1-yl)methanone
CID 107407255
(4-hydroxyphenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107392960
(3,5-dibromophenyl)-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107470761
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963979
[(3S)-3-methoxy-3-methylpiperidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 124679751
N-(3-acetylphenyl)-3-methoxy-3-methylpiperidine-1-carboxamide
CID 107394432

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone (CID 107394278) is [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone is COC1(C)CCCN(C(=O)c2cccc(C#CCO)c2)C1.
What is the InChIKey of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
The InChIKey is GRAQIMXWJUYATA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-17(21-2)9-5-10-18(13-17)16(20)15-8-3-6-14(12-15)7-4-11-19/h3,6,8,12,19H,5,9-11,13H2,1-2H3.
What are the key properties of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone?
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 107394278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).