1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone

C20H31NO2 — CID 75436645

IUPAC1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCCC1(CO)CCN(Cc2c(C)cc(C)c(C(C)=O)c2C)CC1
InChIInChI=1S/C20H31NO2/c1-6-20(13-22)7-9-21(10-8-20)12-18-14(2)11-15(3)19(16(18)4)17(5)23/h11,22H,6-10,12-13H2,1-5H3
InChIKeyPWOGWUNVHJTDAO-UHFFFAOYSA-N
MW317.47 g/mol
LogP3.80
Rot. Bonds5

About 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone

1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone (PubChem CID 75436645) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone
PubChem CID75436645
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone
SMILESCCC1(CO)CCN(Cc2c(C)cc(C)c(C(C)=O)c2C)CC1
InChIInChI=1S/C20H31NO2/c1-6-20(13-22)7-9-21(10-8-20)12-18-14(2)11-15(3)19(16(18)4)17(5)23/h11,22H,6-10,12-13H2,1-5H3
InChIKeyPWOGWUNVHJTDAO-UHFFFAOYSA-N
XLogP3.80
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
The IUPAC name of 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone (CID 75436645) is 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
The canonical SMILES for 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone is CCC1(CO)CCN(Cc2c(C)cc(C)c(C(C)=O)c2C)CC1.
What is the InChIKey of 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
The InChIKey is PWOGWUNVHJTDAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO2/c1-6-20(13-22)7-9-21(10-8-20)12-18-14(2)11-15(3)19(16(18)4)17(5)23/h11,22H,6-10,12-13H2,1-5H3.
What are the key properties of 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone?
1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone has a molecular weight of 317.47 g/mol, XLogP of 3.80, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-ethyl-4-(hydroxymethyl)piperidin-1-yl]methyl]-2,4,6-trimethylphenyl]ethanone is sourced from PubChem (CID 75436645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).