2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone

C20H29NO5 — CID 70750690

IUPAC2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
SMILESCOc1cc(CC(=O)N2CC[C@](C)(O)C(C)(C)C2)c(C(C)=O)cc1OC
InChIInChI=1S/C20H29NO5/c1-13(22)15-11-17(26-6)16(25-5)9-14(15)10-18(23)21-8-7-20(4,24)19(2,3)12-21/h9,11,24H,7-8,10,12H2,1-6H3/t20-/m0/s1
InChIKeyHTRAGJCUEIRMIZ-FQEVSTJZSA-N
MW363.45 g/mol
LogP2.46
Rot. Bonds5

About 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone

2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone (PubChem CID 70750690) has the molecular formula C20H29NO5 and a molecular weight of 363.45 g/mol. Its IUPAC name is 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
PubChem CID70750690
Molecular FormulaC20H29NO5
Molecular Weight363.45 g/mol
Exact Mass363.20
IUPAC Name2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
SMILESCOc1cc(CC(=O)N2CC[C@](C)(O)C(C)(C)C2)c(C(C)=O)cc1OC
InChIInChI=1S/C20H29NO5/c1-13(22)15-11-17(26-6)16(25-5)9-14(15)10-18(23)21-8-7-20(4,24)19(2,3)12-21/h9,11,24H,7-8,10,12H2,1-6H3/t20-/m0/s1
InChIKeyHTRAGJCUEIRMIZ-FQEVSTJZSA-N
XLogP2.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(1S,5S)-6-methyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]ethanone
CID 133121314
2-(2-chloro-4,5-difluorophenyl)-1-[(4R)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone
CID 133115979
2-(2,4-dimethoxyphenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727352
1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-2-(2-methoxyphenyl)ethanone
CID 72903184
2-(5-acetyl-2-methoxyphenyl)-1-(4-amino-3,3-dimethylpiperidin-1-yl)ethanone
CID 120817845
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone;hydrochloride
CID 120806090
4-hydroxy-1-(2,4,5-trimethoxybenzoyl)piperidine-4-carboxylic acid
CID 119251705
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(5-chloro-2-methoxyphenyl)ethanone;hydrochloride
CID 120804952
1-[(3R)-3-hydroxy-3-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]-2-(2-methoxy-5-methylphenyl)ethanone
CID 125004805
2-(5-chloro-2-methoxyphenyl)-1-(4-hydroxy-4-methylazepan-1-yl)ethanone
CID 107406639
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
1-[2-(5-fluoro-2-methoxyphenyl)acetyl]-3-hydroxypiperidine-3-carboxamide
CID 128988914

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
The IUPAC name of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone (CID 70750690) is 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
The canonical SMILES for 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone is COc1cc(CC(=O)N2CC[C@](C)(O)C(C)(C)C2)c(C(C)=O)cc1OC.
What is the InChIKey of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
The InChIKey is HTRAGJCUEIRMIZ-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H29NO5/c1-13(22)15-11-17(26-6)16(25-5)9-14(15)10-18(23)21-8-7-20(4,24)19(2,3)12-21/h9,11,24H,7-8,10,12H2,1-6H3/t20-/m0/s1.
What are the key properties of 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone?
2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone has a molecular weight of 363.45 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4,5-dimethoxyphenyl)-1-[(4S)-4-hydroxy-3,3,4-trimethylpiperidin-1-yl]ethanone is sourced from PubChem (CID 70750690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).