2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone

C19H25NO4 — CID 90505418

IUPAC2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
SMILESC#CCOCC1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C19H25NO4/c1-4-10-24-14-16-6-5-9-20(13-16)19(21)12-15-7-8-17(22-2)18(11-15)23-3/h1,7-8,11,16H,5-6,9-10,12-14H2,2-3H3
InChIKeyVHDCYVVWQYPGLA-UHFFFAOYSA-N
MW331.41 g/mol
LogP2.13
Rot. Bonds7

About 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone

2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone (PubChem CID 90505418) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
PubChem CID90505418
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
SMILESC#CCOCC1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C19H25NO4/c1-4-10-24-14-16-6-5-9-20(13-16)19(21)12-15-7-8-17(22-2)18(11-15)23-3/h1,7-8,11,16H,5-6,9-10,12-14H2,2-3H3
InChIKeyVHDCYVVWQYPGLA-UHFFFAOYSA-N
XLogP2.13
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-[3-(1-aminoethyl)piperidin-1-yl]-2-(3,4-dimethoxyphenyl)ethanone
CID 119594342
2-(3,4-dimethoxyphenyl)-1-[3-[[4-(hydroxymethyl)phenyl]methyl]pyrrolidin-1-yl]ethanone
CID 72891430
1-(3-bromo-4-methylpiperidin-1-yl)-2-(3,4-dimethoxyphenyl)ethanone
CID 102962225
1-(3-aminopiperidin-1-yl)-2-(3-bromo-4-methoxyphenyl)ethanone;hydrochloride
CID 176516116
2-(3,4-dimethoxyphenyl)-1-(3,4-dimethylpiperazin-1-yl)ethanone
CID 110741082
1-[(3S)-3-hydroxypiperidin-1-yl]-2-(3-methoxy-4-methylphenyl)ethanone
CID 107224910
2-(3,4-dimethoxyphenyl)-1-[3-[[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidin-1-yl]ethanone
CID 90641908
2-(4-chlorophenoxy)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone
CID 90505402
N-(3-methylphenyl)-3-(prop-2-ynoxymethyl)piperidine-1-carboxamide
CID 90505574
1-[2-(3,4-dimethoxyphenyl)acetyl]-N-methylpiperidine-4-carboxamide
CID 46420365
1-[3-(methylaminomethyl)piperidin-1-yl]-2-(3,4,5-trimethoxyphenyl)ethanone
CID 119397988
1-[4-[2-(3,4-dimethoxyphenyl)acetyl]-1,4-diazepan-1-yl]butan-1-one
CID 110805950

Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone (CID 90505418) is 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone is C#CCOCC1CCCN(C(=O)Cc2ccc(OC)c(OC)c2)C1.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
The InChIKey is VHDCYVVWQYPGLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-4-10-24-14-16-6-5-9-20(13-16)19(21)12-15-7-8-17(22-2)18(11-15)23-3/h1,7-8,11,16H,5-6,9-10,12-14H2,2-3H3.
What are the key properties of 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone?
2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone has a molecular weight of 331.41 g/mol, XLogP of 2.13, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-1-[3-(prop-2-ynoxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 90505418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).