[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone

C17H23NO3 — CID 46986550

IUPAC[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
SMILESC=C(C)COc1ccc(C(=O)N2CCCCC2CO)cc1
InChIInChI=1S/C17H23NO3/c1-13(2)12-21-16-8-6-14(7-9-16)17(20)18-10-4-3-5-15(18)11-19/h6-9,15,19H,1,3-5,10-12H2,2H3
InChIKeyYSKFQKWPVOYHLN-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.63
Rot. Bonds5

About [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone

[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone (PubChem CID 46986550) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone.

Molecular Properties

Compound Name[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
PubChem CID46986550
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone
SMILESC=C(C)COc1ccc(C(=O)N2CCCCC2CO)cc1
InChIInChI=1S/C17H23NO3/c1-13(2)12-21-16-8-6-14(7-9-16)17(20)18-10-4-3-5-15(18)11-19/h6-9,15,19H,1,3-5,10-12H2,2H3
InChIKeyYSKFQKWPVOYHLN-UHFFFAOYSA-N
XLogP2.63
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-ethoxyphenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421593
ethyl 1-[4-(2-methylprop-2-enoxy)benzoyl]piperidine-2-carboxylate
CID 46987837
(4-fluorophenyl)-[(2S)-2-(hydroxymethyl)piperidin-1-yl]methanone
CID 40620751
1-[2-(hydroxymethyl)azepan-1-yl]-2-(4-methoxyphenoxy)ethanone
CID 116636305
[2-(hydroxymethyl)azepan-1-yl]-(4-propan-2-ylphenyl)methanone
CID 116636276
2-[4-[3-[(2S)-2-(hydroxymethyl)piperidine-1-carbonyl]phenyl]phenoxy]-N-methylacetamide
CID 126437358
[2-(bromomethyl)azepan-1-yl]-(4-ethoxyphenyl)methanone
CID 116639619
[2-(hydroxymethyl)azepan-1-yl]-[4-(3-hydroxyprop-1-ynyl)phenyl]methanone
CID 116636799
[2-(hydroxymethyl)azepan-1-yl]-pyridin-4-ylmethanone
CID 116636376
3-[(2S)-1-[4-(2-amino-2-oxoethoxy)benzoyl]piperidin-2-yl]propanoic acid
CID 125118118
[4-[(2S)-2-ethylpiperidine-1-carbonyl]phenyl]-[(2R)-2-ethylpiperidin-1-yl]methanone
CID 1087323
2-(4-bromophenoxy)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116635875

Frequently Asked Questions

What is the IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone?
The IUPAC name of [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone (CID 46986550) is [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone.
What is the SMILES notation for [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone?
The canonical SMILES for [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone is C=C(C)COc1ccc(C(=O)N2CCCCC2CO)cc1.
What is the InChIKey of [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone?
The InChIKey is YSKFQKWPVOYHLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-13(2)12-21-16-8-6-14(7-9-16)17(20)18-10-4-3-5-15(18)11-19/h6-9,15,19H,1,3-5,10-12H2,2H3.
What are the key properties of [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone?
[2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone has a molecular weight of 289.38 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(hydroxymethyl)piperidin-1-yl]-[4-(2-methylprop-2-enoxy)phenyl]methanone is sourced from PubChem (CID 46986550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).