1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone

C20H22N2O4 — CID 113077448

IUPAC1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N2O4/c1-2-24-17-6-4-16(5-7-17)21-9-11-22(12-10-21)20(23)15-3-8-18-19(13-15)26-14-25-18/h3-8,13H,2,9-12,14H2,1H3
InChIKeyGQAFBJOVTNJZIG-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.78
Rot. Bonds4

About 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone

1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone (PubChem CID 113077448) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
PubChem CID113077448
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
SMILESCCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C20H22N2O4/c1-2-24-17-6-4-16(5-7-17)21-9-11-22(12-10-21)20(23)15-3-8-18-19(13-15)26-14-25-18/h3-8,13H,2,9-12,14H2,1H3
InChIKeyGQAFBJOVTNJZIG-UHFFFAOYSA-N
XLogP2.78
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

(3,4-dimethylphenyl)-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077431
1,3-benzodioxol-5-yl-(4-phenylpiperazin-1-yl)methanone
CID 660185
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 113079610
1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938712
N-[1-(1,3-benzodioxole-5-carbonyl)piperidin-4-yl]-4-ethoxybenzamide
CID 108551927
1,3-benzodioxol-5-yl-(4-pyridin-4-ylpiperazin-1-yl)methanone
CID 31565610
1,3-benzodioxol-5-yl-(4-ethoxyphenyl)methanone
CID 43338385
1,3-benzodioxol-5-yl-(4-ethylpiperazin-1-yl)methanone
CID 798684
(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 100603810
ethyl 4-(1,3-benzodioxole-5-carbonyl)-1,4-diazepane-1-carboxylate
CID 110808937
[4-(1,3-benzodioxol-5-yl)piperazin-1-yl]-(3,4-dimethylphenyl)methanone
CID 113079614
1,3-benzodioxol-5-yl-[4-[2-(4-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638157

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone (CID 113077448) is 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone is CCOc1ccc(N2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
The InChIKey is GQAFBJOVTNJZIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-2-24-17-6-4-16(5-7-17)21-9-11-22(12-10-21)20(23)15-3-8-18-19(13-15)26-14-25-18/h3-8,13H,2,9-12,14H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone has a molecular weight of 354.41 g/mol, XLogP of 2.78, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone is sourced from PubChem (CID 113077448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).