4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one

C21H22N2O4 — CID 91776115

IUPAC4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C(=O)c3cccc4c3OCCO4)CC2=O)c1
InChIInChI=1S/C21H22N2O4/c1-14-10-15(2)12-16(11-14)23-7-6-22(13-19(23)24)21(25)17-4-3-5-18-20(17)27-9-8-26-18/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyKDFIBLOMKABMJH-UHFFFAOYSA-N
MW366.42 g/mol
LogP2.56
Rot. Bonds2

About 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one

4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one (PubChem CID 91776115) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one.

Molecular Properties

Compound Name4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
PubChem CID91776115
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one
SMILESCc1cc(C)cc(N2CCN(C(=O)c3cccc4c3OCCO4)CC2=O)c1
InChIInChI=1S/C21H22N2O4/c1-14-10-15(2)12-16(11-14)23-7-6-22(13-19(23)24)21(25)17-4-3-5-18-20(17)27-9-8-26-18/h3-5,10-12H,6-9,13H2,1-2H3
InChIKeyKDFIBLOMKABMJH-UHFFFAOYSA-N
XLogP2.56
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3-hydroxy-2-methylbenzoyl)-1-(4-methylphenyl)piperazin-2-one
CID 70717876
2,3-dihydro-1,4-benzodioxin-5-yl-(2,5-dimethylphenyl)methanone
CID 105085688
2,3-dihydro-1,4-benzodioxin-5-yl-[4-(1H-pyrrole-2-carbonyl)piperazin-1-yl]methanone
CID 91788683
1-[1-[1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)azetidin-3-yl]pyrazol-4-yl]pyrrolidin-2-one
CID 126945180
1-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1,4-diazepan-5-one
CID 62046592
2,3-dihydro-1,4-benzodioxin-5-yl-(3,3-dimethylpiperazin-1-yl)methanone
CID 79506782
(3-chloropiperidin-1-yl)-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 55188169
4-(2-methoxypyridine-3-carbonyl)-1-(4-methylphenyl)piperazin-2-one
CID 70741390
[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167971537
[(3aR,6aR)-1-(3-methylbenzoyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(2,3-dihydro-1,4-benzodioxin-5-yl)methanone
CID 167760482
1,3-benzodioxol-4-yl-(4-methylpiperazin-1-yl)methanone
CID 110699409
12-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-16-oxa-9,12-diazatricyclo[15.3.1.04,9]henicosa-1(21),17,19-trien-10-one
CID 146043312

Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one?
The IUPAC name of 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one (CID 91776115) is 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one.
What is the SMILES notation for 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one?
The canonical SMILES for 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one is Cc1cc(C)cc(N2CCN(C(=O)c3cccc4c3OCCO4)CC2=O)c1.
What is the InChIKey of 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one?
The InChIKey is KDFIBLOMKABMJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14-10-15(2)12-16(11-14)23-7-6-22(13-19(23)24)21(25)17-4-3-5-18-20(17)27-9-8-26-18/h3-5,10-12H,6-9,13H2,1-2H3.
What are the key properties of 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one?
4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one has a molecular weight of 366.42 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-1-(3,5-dimethylphenyl)piperazin-2-one is sourced from PubChem (CID 91776115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).