3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane

C16H25NO4 — CID 145342224

IUPAC3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane
SMILESCC.CC1CN(C(=O)CCc2ccc(O)c(O)c2)CCO1
InChIInChI=1S/C14H19NO4.C2H6/c1-10-9-15(6-7-19-10)14(18)5-3-11-2-4-12(16)13(17)8-11;1-2/h2,4,8,10,16-17H,3,5-7,9H2,1H3;1-2H3
InChIKeyISIOWSGDQUZYLM-UHFFFAOYSA-N
MW295.38 g/mol
LogP2.30
Rot. Bonds3

About 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane

3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane (PubChem CID 145342224) has the molecular formula C16H25NO4 and a molecular weight of 295.38 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane
PubChem CID145342224
Molecular FormulaC16H25NO4
Molecular Weight295.38 g/mol
Exact Mass295.18
IUPAC Name3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane
SMILESCC.CC1CN(C(=O)CCc2ccc(O)c(O)c2)CCO1
InChIInChI=1S/C14H19NO4.C2H6/c1-10-9-15(6-7-19-10)14(18)5-3-11-2-4-12(16)13(17)8-11;1-2/h2,4,8,10,16-17H,3,5-7,9H2,1H3;1-2H3
InChIKeyISIOWSGDQUZYLM-UHFFFAOYSA-N
XLogP2.30
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 52.30
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-(2-tert-butylmorpholin-4-yl)-3-(3,4-dihydroxyphenyl)propan-1-one
CID 137429418
3-(3,5-ditert-butyl-4-hydroxyphenyl)-1-[(2S)-2-methylmorpholin-4-yl]propan-1-one
CID 41247508
(2S)-2-amino-3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one
CID 61148329
3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
CID 145342003
1-(2-methylmorpholin-4-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110309987
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
1-(4-fluorophenyl)-4-(2-methylmorpholin-4-yl)butane-1,4-dione
CID 110310053
4-[3-(2-ethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 119182801
2-(3-aminophenyl)-1-(2-methylmorpholin-4-yl)ethanone
CID 62498335
1-(2-methylmorpholin-4-yl)octan-1-one
CID 146665487
4-[3-(2,6-dimethylmorpholin-4-yl)-3-oxopropyl]benzoic acid
CID 82071036
4-[3-(3-chloro-4-methoxyphenyl)propanoyl]morpholine-2-carboxylic acid
CID 119239847

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane (CID 145342224) is 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane is CC.CC1CN(C(=O)CCc2ccc(O)c(O)c2)CCO1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane?
The InChIKey is ISIOWSGDQUZYLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4.C2H6/c1-10-9-15(6-7-19-10)14(18)5-3-11-2-4-12(16)13(17)8-11;1-2/h2,4,8,10,16-17H,3,5-7,9H2,1H3;1-2H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane?
3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane has a molecular weight of 295.38 g/mol, XLogP of 2.30, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane is sourced from PubChem (CID 145342224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).