2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

C21H31NO2 — CID 110633226

IUPAC2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(C(=O)N2CCCC(CO)C2)C2CCCCC2)cc1
InChIInChI=1S/C21H31NO2/c1-16-9-11-19(12-10-16)20(18-7-3-2-4-8-18)21(24)22-13-5-6-17(14-22)15-23/h9-12,17-18,20,23H,2-8,13-15H2,1H3
InChIKeyJMAPYAUOOGQVKJ-UHFFFAOYSA-N
MW329.48 g/mol
LogP3.89
Rot. Bonds4

About 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone

2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (PubChem CID 110633226) has the molecular formula C21H31NO2 and a molecular weight of 329.48 g/mol. Its IUPAC name is 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.

Molecular Properties

Compound Name2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
PubChem CID110633226
Molecular FormulaC21H31NO2
Molecular Weight329.48 g/mol
Exact Mass329.24
IUPAC Name2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone
SMILESCc1ccc(C(C(=O)N2CCCC(CO)C2)C2CCCCC2)cc1
InChIInChI=1S/C21H31NO2/c1-16-9-11-19(12-10-16)20(18-7-3-2-4-8-18)21(24)22-13-5-6-17(14-22)15-23/h9-12,17-18,20,23H,2-8,13-15H2,1H3
InChIKeyJMAPYAUOOGQVKJ-UHFFFAOYSA-N
XLogP3.89
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.48
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(hydroxymethyl)-N-[1-(4-methylphenyl)propyl]piperidine-1-carboxamide
CID 110882612
3-(hydroxymethyl)-N-[(4-methylphenyl)-phenylmethyl]piperidine-1-carboxamide
CID 110882604
N-[2-[3-(hydroxymethyl)piperidin-1-yl]-2-oxoethyl]-4-methylbenzamide
CID 43403363
(E)-1-[3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)prop-2-en-1-one
CID 43422371
2-(2,5-dimethylphenyl)sulfanyl-1-[3-(hydroxymethyl)piperidin-1-yl]ethanone
CID 43403143
2-(4-chlorophenyl)-2-cyclopropyl-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
CID 110617224
(Z)-1-[3-(hydroxymethyl)piperidin-1-yl]-2-methyl-3-(4-methylphenyl)prop-2-en-1-one
CID 110005888
bis[3-(hydroxymethyl)piperidin-1-yl]methanone
CID 151645360
2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]propan-1-one
CID 43590427
1-[3-(hydroxymethyl)piperidin-1-yl]-4-methyl-4-(4-methylphenyl)pentan-1-one
CID 110311452
(3R)-N-cyclooctyl-3-(hydroxymethyl)piperidine-1-carboxamide
CID 95577956
1-[3-(hydroxymethyl)piperidin-1-yl]-3-methyl-2-sulfanylbutan-1-one
CID 107023266

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The IUPAC name of 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone (CID 110633226) is 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone.
What is the SMILES notation for 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The canonical SMILES for 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is Cc1ccc(C(C(=O)N2CCCC(CO)C2)C2CCCCC2)cc1.
What is the InChIKey of 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
The InChIKey is JMAPYAUOOGQVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO2/c1-16-9-11-19(12-10-16)20(18-7-3-2-4-8-18)21(24)22-13-5-6-17(14-22)15-23/h9-12,17-18,20,23H,2-8,13-15H2,1H3.
What are the key properties of 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone?
2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone has a molecular weight of 329.48 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-1-[3-(hydroxymethyl)piperidin-1-yl]-2-(4-methylphenyl)ethanone is sourced from PubChem (CID 110633226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).