[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone

C17H21NO3 — CID 102963979

IUPAC[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cccc(C#CCO)c2)CCC1C
InChIInChI=1S/C17H21NO3/c1-13-8-9-18(12-16(13)21-2)17(20)15-7-3-5-14(11-15)6-4-10-19/h3,5,7,11,13,16,19H,8-10,12H2,1-2H3
InChIKeyQSKWVWCQVASCKN-UHFFFAOYSA-N
MW287.36 g/mol
LogP1.53
Rot. Bonds2

About [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone

[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone (PubChem CID 102963979) 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-4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
PubChem CID102963979
Molecular FormulaC17H21NO3
Molecular Weight287.36 g/mol
Exact Mass287.15
IUPAC Name[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
SMILESCOC1CN(C(=O)c2cccc(C#CCO)c2)CCC1C
InChIInChI=1S/C17H21NO3/c1-13-8-9-18(12-16(13)21-2)17(20)15-7-3-5-14(11-15)6-4-10-19/h3,5,7,11,13,16,19H,8-10,12H2,1-2H3
InChIKeyQSKWVWCQVASCKN-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
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-methylazepan-1-yl)methanone
CID 63625131
N'-hydroxy-3-(3-methoxy-4-methylpiperidine-1-carbonyl)benzenecarboximidamide
CID 102963396
[3-(3-hydroxyprop-1-ynyl)-4-pyridinyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102963984
5-[1-[3-(3-hydroxyprop-1-ynyl)benzoyl]pyrrolidin-3-yl]-1,2-dihydropyrazol-3-one
CID 166254949
(3-ethylpiperidin-1-yl)-[3-(4-hydroxybut-1-ynyl)phenyl]methanone
CID 60815760
[3-(3-aminoprop-1-ynyl)phenyl]-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 60821900
[3-(3-hydroxyprop-1-ynyl)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 60815752
[3-(3-hydroxyprop-1-ynyl)-5-methylphenyl]-(3-methoxypyrrolidin-1-yl)methanone
CID 103537023
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-3-methylpiperidin-1-yl)methanone
CID 107394278
(3-bromo-4-fluorophenyl)-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102677604
2,3-dihydro-1H-isoindol-5-yl-(3-methoxy-4-methylpiperidin-1-yl)methanone
CID 102957540
(2,5-dimethylmorpholin-4-yl)-[3-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 60817027

Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The IUPAC name of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone (CID 102963979) is [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The canonical SMILES for [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone is COC1CN(C(=O)c2cccc(C#CCO)c2)CCC1C.
What is the InChIKey of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
The InChIKey is QSKWVWCQVASCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3/c1-13-8-9-18(12-16(13)21-2)17(20)15-7-3-5-14(11-15)6-4-10-19/h3,5,7,11,13,16,19H,8-10,12H2,1-2H3.
What are the key properties of [3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone?
[3-(3-hydroxyprop-1-ynyl)phenyl]-(3-methoxy-4-methylpiperidin-1-yl)methanone has a molecular weight of 287.36 g/mol, XLogP of 1.53, 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-4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 102963979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).