1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone

C24H32N2O4 — CID 3154143

IUPAC1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCC1=C(C(=CC=C1)C)N2CCN(CC2)CC(COC3=C(C=C(C=C3)C(=O)C)OC)O
InChIInChI=1S/C24H32N2O4/c1-17-6-5-7-18(2)24(17)26-12-10-25(11-13-26)15-21(28)16-30-22-9-8-20(19(3)27)14-23(22)29-4/h5-9,14,21,28H,10-13,15-16H2,1-4H3
InChIKeyQWISVBXTGHVGAZ-UHFFFAOYSA-N
MW412.50 g/mol
LogP3.30
Rot. Bonds8

About 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone

1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone (PubChem CID 3154143) has the molecular formula C24H32N2O4 and a molecular weight of 412.50 g/mol. Its IUPAC name is 1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.

Molecular Properties

Compound Name1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone
PubChem CID3154143
Molecular FormulaC24H32N2O4
Molecular Weight412.50 g/mol
Exact Mass412.24
IUPAC Name1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone
SMILESCC1=C(C(=CC=C1)C)N2CCN(CC2)CC(COC3=C(C=C(C=C3)C(=O)C)OC)O
InChIInChI=1S/C24H32N2O4/c1-17-6-5-7-18(2)24(17)26-12-10-25(11-13-26)15-21(28)16-30-22-9-8-20(19(3)27)14-23(22)29-4/h5-9,14,21,28H,10-13,15-16H2,1-4H3
InChIKeyQWISVBXTGHVGAZ-UHFFFAOYSA-N
XLogP3.30
TPSA62.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity527

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.50
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone with MolForge

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Related Compounds

1-(4-(3-(4-(4-Fluorophenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone
CID 2946224
(3,4-Dimethoxyphenyl)[4-(2,6-dimethylphenyl)piperazin-1-yl]methanone
CID 1262765
1-(2-(2-Hydroxy-3-(4-o-tolylpiperazin-1-yl)propoxy)phenyl)-3-phenylpropan-1-one
CID 10004336
7-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-6-methoxy-3-methyl-1H-isochromen-4-one
CID 147858071
8-[2-hydroxy-3-(4-phenylpiperazin-1-yl)propoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
CID 155563192
6-[3-[4-(2-ethoxyphenyl)piperazin-1-yl]-2-hydroxypropoxy]-7-methoxy-3-methyl-1H-isochromen-4-one
CID 155569671
Acetophenone, 2'-((2-hydroxy-3-(4-phenylpiperazinyl))propoxy)-
CID 46203
Centpropazine
CID 118176
Chalcone, 4'-(2-hydroxy-3-(4-phenylpiperazinyl)propoxy)-
CID 6434768
1-(4-{3-[4-(2,3-Dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy}phenyl)ethan-1-one
CID 44421046
GlyTouCan:G52683AV
CID 115423
(4-(2-Hydroxy-3-(4-(o-tolyl)piperazin-1-yl)propoxy)phenyl)(phenyl)methanone
CID 2979948

Frequently Asked Questions

What is the IUPAC name of 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone?
The IUPAC name of 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone (CID 3154143) is 1-[4-[3-[4-(2,6-dimethylphenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]ethanone.
What is the SMILES notation for 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone?
The canonical SMILES for 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone is CC1=C(C(=CC=C1)C)N2CCN(CC2)CC(COC3=C(C=C(C=C3)C(=O)C)OC)O.
What is the InChIKey of 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone?
The InChIKey is QWISVBXTGHVGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O4/c1-17-6-5-7-18(2)24(17)26-12-10-25(11-13-26)15-21(28)16-30-22-9-8-20(19(3)27)14-23(22)29-4/h5-9,14,21,28H,10-13,15-16H2,1-4H3.
What are the key properties of 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone?
1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone has a molecular weight of 412.50 g/mol, XLogP of 3.30, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-(3-(4-(2,6-Dimethylphenyl)piperazin-1-yl)-2-hydroxypropoxy)-3-methoxyphenyl)ethanone is sourced from PubChem (CID 3154143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).