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

C21H24N2O3 — CID 4882488

IUPAC2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2C)c1
InChIInChI=1S/C21H24N2O3/c1-15-4-3-5-18(12-15)23-9-8-22(14-16(23)2)21(24)17-6-7-19-20(13-17)26-11-10-25-19/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyZMZCGHZEAKQMDC-UHFFFAOYSA-N
MW352.43 g/mol
LogP3.12
Rot. Bonds2

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

2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (PubChem CID 4882488) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
PubChem CID4882488
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
SMILESCc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2C)c1
InChIInChI=1S/C21H24N2O3/c1-15-4-3-5-18(12-15)23-9-8-22(14-16(23)2)21(24)17-6-7-19-20(13-17)26-11-10-25-19/h3-7,12-13,16H,8-11,14H2,1-2H3
InChIKeyZMZCGHZEAKQMDC-UHFFFAOYSA-N
XLogP3.12
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The IUPAC name of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone (CID 4882488) is 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is Cc1cccc(N2CCN(C(=O)c3ccc4c(c3)OCCO4)CC2C)c1.
What is the InChIKey of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
The InChIKey is ZMZCGHZEAKQMDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-15-4-3-5-18(12-15)23-9-8-22(14-16(23)2)21(24)17-6-7-19-20(13-17)26-11-10-25-19/h3-7,12-13,16H,8-11,14H2,1-2H3.
What are the key properties of 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone?
2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone has a molecular weight of 352.43 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydro-1,4-benzodioxin-6-yl-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 4882488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).