2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

C23H28N2O3 — CID 99283424

IUPAC2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H28N2O3/c1-17-5-4-6-19(15-17)24-9-11-25(12-10-24)22(26)23(2,3)18-7-8-20-21(16-18)28-14-13-27-20/h4-8,15-16H,9-14H2,1-3H3
InChIKeyHSTAGBUKKWJTBP-UHFFFAOYSA-N
MW380.49 g/mol
LogP3.39
Rot. Bonds3

About 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one

2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (PubChem CID 99283424) has the molecular formula C23H28N2O3 and a molecular weight of 380.49 g/mol. Its IUPAC name is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
PubChem CID99283424
Molecular FormulaC23H28N2O3
Molecular Weight380.49 g/mol
Exact Mass380.21
IUPAC Name2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
SMILESCc1cccc(N2CCN(C(=O)C(C)(C)c3ccc4c(c3)OCCO4)CC2)c1
InChIInChI=1S/C23H28N2O3/c1-17-5-4-6-19(15-17)24-9-11-25(12-10-24)22(26)23(2,3)18-7-8-20-21(16-18)28-14-13-27-20/h4-8,15-16H,9-14H2,1-3H3
InChIKeyHSTAGBUKKWJTBP-UHFFFAOYSA-N
XLogP3.39
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.49
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-chlorophenyl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 113197535
2,2-dimethyl-1-[4-(3-methylphenyl)piperazin-1-yl]-3-pyrrolidin-1-ylpropane-1,3-dione
CID 108958401
4-[2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxopropanoyl]piperazine-1-carbaldehyde
CID 108961055
2-methyl-2-(2-methyl-1H-indol-3-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one
CID 113211573
2-amino-2-ethyl-1-[4-(3-methylphenyl)piperazin-1-yl]butan-1-one
CID 79813373
[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-methylpyrazol-4-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 27048956
1-[4-(3-chlorophenyl)piperazin-1-yl]-2-methyl-2-phenylpropan-1-one
CID 35025394
[4-(3-methylphenyl)piperazin-1-yl]-[3-(morpholine-4-carbonyl)phenyl]methanone
CID 109052867
2,2-dimethyl-3-[4-(3-methylphenyl)piperazin-1-yl]-3-oxo-N-propylpropanamide
CID 108957034
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,3-dihydroindol-1-yl)-2-methylpropan-1-one
CID 113197943
2-(2,3-dihydro-1-benzofuran-5-yl)-1-[4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 110774399
[4-(3-methylphenyl)piperazin-1-yl]-(1-methylpyrrol-3-yl)methanone
CID 110762685

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one (CID 99283424) is 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is Cc1cccc(N2CCN(C(=O)C(C)(C)c3ccc4c(c3)OCCO4)CC2)c1.
What is the InChIKey of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
The InChIKey is HSTAGBUKKWJTBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O3/c1-17-5-4-6-19(15-17)24-9-11-25(12-10-24)22(26)23(2,3)18-7-8-20-21(16-18)28-14-13-27-20/h4-8,15-16H,9-14H2,1-3H3.
What are the key properties of 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one?
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one has a molecular weight of 380.49 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methyl-1-[4-(3-methylphenyl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 99283424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).