2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone

C18H27NO4 — CID 97149432

IUPAC2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC[C@@]1(CO)CCCN(C(=O)Cc2ccc(OC)cc2OC)C1
InChIInChI=1S/C18H27NO4/c1-4-18(13-20)8-5-9-19(12-18)17(21)10-14-6-7-15(22-2)11-16(14)23-3/h6-7,11,20H,4-5,8-10,12-13H2,1-3H3/t18-/m1/s1
InChIKeyJUAWYTOQTREPPN-GOSISDBHSA-N
MW321.42 g/mol
LogP2.26
Rot. Bonds6

About 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone

2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 97149432) has the molecular formula C18H27NO4 and a molecular weight of 321.42 g/mol. Its IUPAC name is 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID97149432
Molecular FormulaC18H27NO4
Molecular Weight321.42 g/mol
Exact Mass321.19
IUPAC Name2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESCC[C@@]1(CO)CCCN(C(=O)Cc2ccc(OC)cc2OC)C1
InChIInChI=1S/C18H27NO4/c1-4-18(13-20)8-5-9-19(12-18)17(21)10-14-6-7-15(22-2)11-16(14)23-3/h6-7,11,20H,4-5,8-10,12-13H2,1-3H3/t18-/m1/s1
InChIKeyJUAWYTOQTREPPN-GOSISDBHSA-N
XLogP2.26
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2,4-dimethoxyphenyl)-1-(3-hydroxy-3-methylpyrrolidin-1-yl)ethanone
CID 103727352
1-[(3S)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 99787961
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
2-(2,4-dimethoxyphenyl)-1-(4-methyl-1,4-diazepan-1-yl)ethanone
CID 39948329
1-[4-(cyclopropanecarbonyl)-1,4-diazepan-1-yl]-2-(2,4-dimethoxyphenyl)ethanone
CID 110806584
2-(2,4-dimethoxyphenyl)-1-(4-ethylpiperazin-1-yl)ethanone
CID 51072972
[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]-(2-methoxy-4-methylphenyl)methanone
CID 97142502
2-(2,4-dimethoxyphenyl)-1-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone
CID 39959114
2-(2,5-dimethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 30147939
1-[2-(2,5-dimethoxyphenyl)acetyl]-3-fluoropyrrolidine-3-carboxylic acid
CID 120688254
2-(2,4-dimethoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 18104397
2-(2,5-dimethoxyphenyl)-1-piperidin-1-ylethanone
CID 30147943

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone (CID 97149432) is 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone is CC[C@@]1(CO)CCCN(C(=O)Cc2ccc(OC)cc2OC)C1.
What is the InChIKey of 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is JUAWYTOQTREPPN-GOSISDBHSA-N. The full InChI is InChI=1S/C18H27NO4/c1-4-18(13-20)8-5-9-19(12-18)17(21)10-14-6-7-15(22-2)11-16(14)23-3/h6-7,11,20H,4-5,8-10,12-13H2,1-3H3/t18-/m1/s1.
What are the key properties of 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone?
2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 321.42 g/mol, XLogP of 2.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethoxyphenyl)-1-[(3R)-3-ethyl-3-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 97149432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).