1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone

C14H19NO3 — CID 43219441

IUPAC1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(CC(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H19NO3/c1-10-3-2-6-15(8-10)9-14(18)11-4-5-12(16)13(17)7-11/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3
InChIKeyNCFVUUOTLISAMZ-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.01
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone

1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone (PubChem CID 43219441) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
PubChem CID43219441
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
SMILESCC1CCCN(CC(=O)c2ccc(O)c(O)c2)C1
InChIInChI=1S/C14H19NO3/c1-10-3-2-6-15(8-10)9-14(18)11-4-5-12(16)13(17)7-11/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3
InChIKeyNCFVUUOTLISAMZ-UHFFFAOYSA-N
XLogP2.01
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

1-(4-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 5043058
1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650760
1-(4-fluoro-3-methylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 82050236
2-(3-methylpiperidin-1-yl)-1-(4-phenylphenyl)ethanone
CID 82051048
1-(2,3-dihydro-1H-indol-5-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 82102438
2-(3-methylpiperidin-1-yl)-1-(1-methylpyrrol-3-yl)ethanone
CID 43227667
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63608893
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494
1-(2-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl)-2-(3-methylpiperidin-1-yl)ethanone
CID 82260944
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
1-(2,4-dimethylphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219443

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone (CID 43219441) is 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone is CC1CCCN(CC(=O)c2ccc(O)c(O)c2)C1.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone?
The InChIKey is NCFVUUOTLISAMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-10-3-2-6-15(8-10)9-14(18)11-4-5-12(16)13(17)7-11/h4-5,7,10,16-17H,2-3,6,8-9H2,1H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone has a molecular weight of 249.31 g/mol, XLogP of 2.01, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 43219441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).