1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one

C18H28N2O2 — CID 93193304

IUPAC1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCOc1cc(C)c(C(=O)CCN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C18H28N2O2/c1-5-22-16-12-14(2)18(15(3)13-16)17(21)6-7-20-10-8-19(4)9-11-20/h12-13H,5-11H2,1-4H3
InChIKeyNOSVEFKQFYLELF-UHFFFAOYSA-N
MW304.43 g/mol
LogP2.52
Rot. Bonds6

About 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one

1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one (PubChem CID 93193304) has the molecular formula C18H28N2O2 and a molecular weight of 304.43 g/mol. Its IUPAC name is 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
PubChem CID93193304
Molecular FormulaC18H28N2O2
Molecular Weight304.43 g/mol
Exact Mass304.22
IUPAC Name1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
SMILESCCOc1cc(C)c(C(=O)CCN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C18H28N2O2/c1-5-22-16-12-14(2)18(15(3)13-16)17(21)6-7-20-10-8-19(4)9-11-20/h12-13H,5-11H2,1-4H3
InChIKeyNOSVEFKQFYLELF-UHFFFAOYSA-N
XLogP2.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.43
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-yl)-1-(4-ethoxy-2,6-dimethylphenyl)propan-1-one
CID 82053134
1-(2,6-dimethyl-4-propoxyphenyl)-3-piperazin-1-ylpropan-1-one
CID 82266630
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperidin-1-ylethanone
CID 82053135
2-(4-methylpiperazin-1-yl)-1-(2,4,6-triethoxyphenyl)ethanone
CID 170862115
1-(4-methoxy-2,6-dimethylphenyl)-3-piperazin-1-ylpropan-1-one
CID 82136471
1-(4-ethoxy-2,6-dimethylphenyl)-2-piperazin-1-ylethanone
CID 82266551
1-(4-ethoxy-2,3-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 93193638
3-(4-hydroxypiperidin-1-yl)-1-(2,4,6-trimethylphenyl)propan-1-one
CID 98019521
1-(3-amino-4-ethoxyphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one
CID 82064937
1-(5-ethoxy-2-hydroxyphenyl)-2-(4-methylpiperazin-1-yl)ethanone
CID 170862125
2-methyl-5-[3-(4-methylpiperazin-1-yl)propanoyl]benzoic acid
CID 82052169
2-amino-N-(3,5-diethoxyphenyl)-4-(4-methylpiperazin-1-yl)butanamide
CID 167881803

Frequently Asked Questions

What is the IUPAC name of 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The IUPAC name of 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one (CID 93193304) is 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one.
What is the SMILES notation for 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The canonical SMILES for 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one is CCOc1cc(C)c(C(=O)CCN2CCN(C)CC2)c(C)c1.
What is the InChIKey of 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
The InChIKey is NOSVEFKQFYLELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2/c1-5-22-16-12-14(2)18(15(3)13-16)17(21)6-7-20-10-8-19(4)9-11-20/h12-13H,5-11H2,1-4H3.
What are the key properties of 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one?
1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one has a molecular weight of 304.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-ethoxy-2,6-dimethylphenyl)-3-(4-methylpiperazin-1-yl)propan-1-one is sourced from PubChem (CID 93193304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).