1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

C16H23NO3 — CID 43422284

IUPAC1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C16H23NO3/c1-12-5-6-15(20-2)14(8-12)9-16(19)17-7-3-4-13(10-17)11-18/h5-6,8,13,18H,3-4,7,9-11H2,1-2H3
InChIKeyXUZQPTUPRXUSKP-UHFFFAOYSA-N
MW277.36 g/mol
LogP1.78
Rot. Bonds4

About 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone

1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (PubChem CID 43422284) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.

Molecular Properties

Compound Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
PubChem CID43422284
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
SMILESCOc1ccc(C)cc1CC(=O)N1CCCC(CO)C1
InChIInChI=1S/C16H23NO3/c1-12-5-6-15(20-2)14(8-12)9-16(19)17-7-3-4-13(10-17)11-18/h5-6,8,13,18H,3-4,7,9-11H2,1-2H3
InChIKeyXUZQPTUPRXUSKP-UHFFFAOYSA-N
XLogP1.78
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-methoxy-5-methylphenyl)-1-piperidin-1-ylethanone
CID 60667529
1-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 79403824
2-(2-methoxy-5-methylphenyl)-1-[(3S)-3-pyrimidin-4-ylpiperidin-1-yl]ethanone
CID 124956873
1-[4-(cyclopentanecarbonyl)piperazin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 110801677
2-(5-acetyl-2-methoxyphenyl)-1-(3-aminopiperidin-1-yl)ethanone
CID 119377136
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methoxyphenyl)ethanone
CID 3298248
(2,5-dimethoxyphenyl)-[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 43422311
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)ethanone
CID 110878423
(2S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]pyrrolidine-2-carboxylic acid
CID 61137099
N-cyclopentyl-4-[2-(2-methoxy-5-methylphenyl)acetyl]piperazine-1-carboxamide
CID 110812906
(6S)-1-[2-(2-methoxy-5-methylphenyl)acetyl]-N,4-dimethyl-1,4-diazepane-6-carboxamide
CID 124969966
2-(5-bromo-2-methoxyphenyl)-1-(3-hydroxypiperidin-1-yl)ethanone
CID 115276974

Frequently Asked Questions

What is the IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The IUPAC name of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone (CID 43422284) is 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone.
What is the SMILES notation for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The canonical SMILES for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is COc1ccc(C)cc1CC(=O)N1CCCC(CO)C1.
What is the InChIKey of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
The InChIKey is XUZQPTUPRXUSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-12-5-6-15(20-2)14(8-12)9-16(19)17-7-3-4-13(10-17)11-18/h5-6,8,13,18H,3-4,7,9-11H2,1-2H3.
What are the key properties of 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone?
1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone has a molecular weight of 277.36 g/mol, XLogP of 1.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(hydroxymethyl)piperidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone is sourced from PubChem (CID 43422284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).