1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone

C15H22N2O3 — CID 63608893

IUPAC1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)c2ccc(O)c(O)c2)CC1C
InChIInChI=1S/C15H22N2O3/c1-3-17-7-6-16(9-11(17)2)10-15(20)12-4-5-13(18)14(19)8-12/h4-5,8,11,18-19H,3,6-7,9-10H2,1-2H3
InChIKeyXQYBJUFKLIQTJP-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.31
Rot. Bonds4

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

1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone (PubChem CID 63608893) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
PubChem CID63608893
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
SMILESCCN1CCN(CC(=O)c2ccc(O)c(O)c2)CC1C
InChIInChI=1S/C15H22N2O3/c1-3-17-7-6-16(9-11(17)2)10-15(20)12-4-5-13(18)14(19)8-12/h4-5,8,11,18-19H,3,6-7,9-10H2,1-2H3
InChIKeyXQYBJUFKLIQTJP-UHFFFAOYSA-N
XLogP1.31
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(3,4-dihydroxyphenyl)-2-(3-methylpiperidin-1-yl)ethanone
CID 43219441
1-(3,4-dihydroxyphenyl)-2-(3,4-dihydroxypyrrolidin-1-yl)ethanone
CID 106670382
1-(3,4-dihydroxyphenyl)-2-[3-(1-hydroxyethyl)pyrrolidin-1-yl]ethanone
CID 112626494
2-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 79917562
1-(1-ethyl-2,5-dimethylpyrrol-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 63609430
1-(2,5-dichlorothiophen-3-yl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone
CID 55216582
4-[(4-ethyl-3-methylpiperazin-1-yl)methyl]benzoic acid
CID 63609405
3-(4-ethyl-3-methylpiperazin-1-yl)-1-(4-methylphenyl)propan-1-one
CID 63635456
2-(4-ethyl-3-methylpiperazin-1-yl)-1-(5-fluoro-2-methoxyphenyl)ethanone
CID 63609080
1-(3,4-dihydroxyphenyl)-2-[4-(2-hydroxyethyl)piperazin-1-yl]ethanone;dihydrochloride
CID 163483598
2-(4-tert-butylpiperidin-1-yl)-1-(3,4-dihydroxyphenyl)ethanone
CID 62091109
1-(3,4-dihydroxyphenyl)-2-[3-(trifluoromethyl)piperidin-1-yl]ethanone
CID 60650760

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone (CID 63608893) is 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone is CCN1CCN(CC(=O)c2ccc(O)c(O)c2)CC1C.
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
The InChIKey is XQYBJUFKLIQTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-3-17-7-6-16(9-11(17)2)10-15(20)12-4-5-13(18)14(19)8-12/h4-5,8,11,18-19H,3,6-7,9-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone?
1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone has a molecular weight of 278.35 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(4-ethyl-3-methylpiperazin-1-yl)ethanone is sourced from PubChem (CID 63608893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).