2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone

C18H27NO3 — CID 110617181

IUPAC2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
SMILESCCOCC1CCCN(C(=O)COc2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H27NO3/c1-4-21-12-16-6-5-9-19(11-16)18(20)13-22-17-8-7-14(2)15(3)10-17/h7-8,10,16H,4-6,9,11-13H2,1-3H3
InChIKeySQVBQLKTSHBISK-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.96
Rot. Bonds6

About 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone (PubChem CID 110617181) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
PubChem CID110617181
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC Name2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone
SMILESCCOCC1CCCN(C(=O)COc2ccc(C)c(C)c2)C1
InChIInChI=1S/C18H27NO3/c1-4-21-12-16-6-5-9-19(11-16)18(20)13-22-17-8-7-14(2)15(3)10-17/h7-8,10,16H,4-6,9,11-13H2,1-3H3
InChIKeySQVBQLKTSHBISK-UHFFFAOYSA-N
XLogP2.96
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3S)-3-aminopiperidin-1-yl]-2-(3,4-dimethylphenoxy)ethanone
CID 124628173
(3S)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 81120930
2-(4-chloro-3-methylphenoxy)-1-[3-(2-hydroxyethyl)piperidin-1-yl]ethanone
CID 62356775
2-(3,4-dimethylphenoxy)-1-(4-methylpiperidin-1-yl)ethanone
CID 797864
2-(3,4-dimethylphenoxy)-1-[(3R)-3-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
CID 96575262
N-(2-aminoethyl)-1-[2-(3,4-dimethylphenoxy)acetyl]piperidine-3-carboxamide
CID 119480111
[2-[(3R)-3-carbamoylpiperidin-1-yl]-2-oxoethyl] 2-(3,4-dimethylphenoxy)acetate
CID 9492472
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(2-methylphenyl)butan-1-one
CID 110418717
2-ethoxy-1-[3-[[3-(pyrrolidine-1-carbonyl)phenoxy]methyl]piperidin-1-yl]ethanone
CID 50846653
2-(4-chloro-3-methylphenoxy)-1-(3-methylpiperidin-1-yl)ethanone
CID 112978910
(5-amino-2-methylphenyl)-[3-(ethoxymethyl)piperidin-1-yl]methanone
CID 120633127
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone (CID 110617181) is 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone is CCOCC1CCCN(C(=O)COc2ccc(C)c(C)c2)C1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone?
The InChIKey is SQVBQLKTSHBISK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-4-21-12-16-6-5-9-19(11-16)18(20)13-22-17-8-7-14(2)15(3)10-17/h7-8,10,16H,4-6,9,11-13H2,1-3H3.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone has a molecular weight of 305.42 g/mol, XLogP of 2.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[3-(ethoxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 110617181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).