2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone

C19H29NO4 — CID 97130859

IUPAC2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
SMILESCOCC[C@@]1(CO)CCCN(C(=O)COc2ccc(C)c(C)c2)C1
InChIInChI=1S/C19H29NO4/c1-15-5-6-17(11-16(15)2)24-12-18(22)20-9-4-7-19(13-20,14-21)8-10-23-3/h5-6,11,21H,4,7-10,12-14H2,1-3H3/t19-/m0/s1
InChIKeyZGKKPELFVJFKMB-IBGZPJMESA-N
MW335.44 g/mol
LogP2.32
Rot. Bonds7

About 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone

2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone (PubChem CID 97130859) has the molecular formula C19H29NO4 and a molecular weight of 335.44 g/mol. Its IUPAC name is 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
PubChem CID97130859
Molecular FormulaC19H29NO4
Molecular Weight335.44 g/mol
Exact Mass335.21
IUPAC Name2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone
SMILESCOCC[C@@]1(CO)CCCN(C(=O)COc2ccc(C)c(C)c2)C1
InChIInChI=1S/C19H29NO4/c1-15-5-6-17(11-16(15)2)24-12-18(22)20-9-4-7-19(13-20,14-21)8-10-23-3/h5-6,11,21H,4,7-10,12-14H2,1-3H3/t19-/m0/s1
InChIKeyZGKKPELFVJFKMB-IBGZPJMESA-N
XLogP2.32
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.44
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000
2-(4-chlorophenoxy)-1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546619
methyl 4-[(3R)-3-(hydroxymethyl)-3-(2-phenoxyethyl)piperidin-1-yl]-4-oxobutanoate
CID 26411573
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-4-phenoxybutan-1-one
CID 108546612
[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(2-methoxy-4-pyridinyl)methanone
CID 97149586
(5-chloro-2-methoxyphenyl)-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97142593
1-[4-[2-(3,4-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]-3-methylbutan-1-one
CID 108544348
1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-3-(4-methyl-1,3-thiazol-5-yl)propan-1-one
CID 97141785
(3-fluoro-4-methoxyphenyl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97125477
2-[(3S)-3-[(4-chloro-3-methylphenoxy)methyl]-1-[2-(4-chlorophenoxy)acetyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125004167
[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-(1-phenylcyclopentyl)methanone
CID 97155834
(2,6-dimethylpyrimidin-4-yl)-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]methanone
CID 97138865

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone (CID 97130859) is 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone is COCC[C@@]1(CO)CCCN(C(=O)COc2ccc(C)c(C)c2)C1.
What is the InChIKey of 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone?
The InChIKey is ZGKKPELFVJFKMB-IBGZPJMESA-N. The full InChI is InChI=1S/C19H29NO4/c1-15-5-6-17(11-16(15)2)24-12-18(22)20-9-4-7-19(13-20,14-21)8-10-23-3/h5-6,11,21H,4,7-10,12-14H2,1-3H3/t19-/m0/s1.
What are the key properties of 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone?
2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone has a molecular weight of 335.44 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethylphenoxy)-1-[(3S)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 97130859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).