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

C18H32N2O3 — CID 145342003

IUPAC3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
SMILESCC.CC.CC1CNCCN1C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C14H20N2O3.2C2H6/c1-10-9-15-6-7-16(10)14(19)5-3-11-2-4-12(17)13(18)8-11;2*1-2/h2,4,8,10,15,17-18H,3,5-7,9H2,1H3;2*1-2H3
InChIKeyDGJUPHGJUMPBGV-UHFFFAOYSA-N
MW324.47 g/mol
LogP2.90
Rot. Bonds3

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

3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane (PubChem CID 145342003) has the molecular formula C18H32N2O3 and a molecular weight of 324.47 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
PubChem CID145342003
Molecular FormulaC18H32N2O3
Molecular Weight324.47 g/mol
Exact Mass324.24
IUPAC Name3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane
SMILESCC.CC.CC1CNCCN1C(=O)CCc1ccc(O)c(O)c1
InChIInChI=1S/C14H20N2O3.2C2H6/c1-10-9-15-6-7-16(10)14(19)5-3-11-2-4-12(17)13(18)8-11;2*1-2/h2,4,8,10,15,17-18H,3,5-7,9H2,1H3;2*1-2H3
InChIKeyDGJUPHGJUMPBGV-UHFFFAOYSA-N
XLogP2.90
TPSA72.80 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.90
H-Bond Donors ≤ 53
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

3-(4-methylphenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 82705117
3-(4-chlorophenyl)-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 94993777
3-(3-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297475
1-(2-methylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one;hydrochloride
CID 119473497
1-(2-methylpiperazin-1-yl)-3-pyridin-3-ylpropan-1-one
CID 81478715
5-[4-[(2S)-2-methylpiperazin-1-yl]-4-oxobutyl]-1,3-dihydrobenzimidazol-2-one
CID 124571200
2-(3,4-dimethoxyphenyl)-1-[(2S)-2-methylpiperazin-1-yl]ethanone
CID 82705101
1-(2-methylpiperazin-1-yl)-3-(4-morpholin-4-ylsulfonylphenyl)propan-1-one
CID 119473271
3-(2-fluorophenyl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 82297474
3-(3,4-dihydroxyphenyl)-1-(2-methylmorpholin-4-yl)propan-1-one;ethane
CID 145342224
2-(4-chlorophenyl)-1-(2-methylpiperazin-1-yl)ethanone;hydrochloride
CID 119473269
1-(2-methylpiperazin-1-yl)-4-(2-phenylethoxy)butan-1-one
CID 119471180

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane (CID 145342003) is 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane is CC.CC.CC1CNCCN1C(=O)CCc1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane?
The InChIKey is DGJUPHGJUMPBGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3.2C2H6/c1-10-9-15-6-7-16(10)14(19)5-3-11-2-4-12(17)13(18)8-11;2*1-2/h2,4,8,10,15,17-18H,3,5-7,9H2,1H3;2*1-2H3.
What are the key properties of 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane?
3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane has a molecular weight of 324.47 g/mol, XLogP of 2.90, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-1-(2-methylpiperazin-1-yl)propan-1-one;ethane is sourced from PubChem (CID 145342003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).