2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

C21H24N2O4 — CID 17310271

IUPAC2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)COc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C21H24N2O4/c1-15-4-3-5-18(16(15)2)22-8-10-23(11-9-22)21(24)13-25-17-6-7-19-20(12-17)27-14-26-19/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyQFLZTIDWSUIYEQ-UHFFFAOYSA-N
MW368.43 g/mol
LogP2.76
Rot. Bonds4

About 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone

2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (PubChem CID 17310271) has the molecular formula C21H24N2O4 and a molecular weight of 368.43 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
PubChem CID17310271
Molecular FormulaC21H24N2O4
Molecular Weight368.43 g/mol
Exact Mass368.17
IUPAC Name2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
SMILESCc1cccc(N2CCN(C(=O)COc3ccc4c(c3)OCO4)CC2)c1C
InChIInChI=1S/C21H24N2O4/c1-15-4-3-5-18(16(15)2)22-8-10-23(11-9-22)21(24)13-25-17-6-7-19-20(12-17)27-14-26-19/h3-7,12H,8-11,13-14H2,1-2H3
InChIKeyQFLZTIDWSUIYEQ-UHFFFAOYSA-N
XLogP2.76
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(4-propoxyphenoxy)ethanone
CID 112791473
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-[8-(4-methylpiperazin-1-yl)naphthalen-2-yl]oxyethanone
CID 19066195
2-(1,3-benzodioxol-5-yloxy)-1-pyrrolidin-1-ylethanone
CID 6458739
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(2-methylphenoxy)ethanone
CID 2669189
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-benzodioxole-5-carboxamide
CID 7494515
2-(2,5-dimethylphenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 2709451
2-(2,4-dichlorophenoxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 1292697
2-[4-(1,3-benzodioxol-5-yl)-2-[[methyl(1,3-thiazol-4-ylmethyl)amino]methyl]phenoxy]-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 45226182
N-(1,3-benzodioxol-5-ylmethyl)-2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoacetamide
CID 108508619
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,4-dione
CID 26797104
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(1,3-oxazol-4-yl)ethanone
CID 110686297
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-4-(3-methylphenoxy)butan-1-one
CID 112791503

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The IUPAC name of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone (CID 17310271) is 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The canonical SMILES for 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is Cc1cccc(N2CCN(C(=O)COc3ccc4c(c3)OCO4)CC2)c1C.
What is the InChIKey of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
The InChIKey is QFLZTIDWSUIYEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O4/c1-15-4-3-5-18(16(15)2)22-8-10-23(11-9-22)21(24)13-25-17-6-7-19-20(12-17)27-14-26-19/h3-7,12H,8-11,13-14H2,1-2H3.
What are the key properties of 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone?
2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone has a molecular weight of 368.43 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yloxy)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone is sourced from PubChem (CID 17310271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).