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

C22H24N6O4 — CID 30938712

IUPAC1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H24N6O4/c1-2-30-18-6-4-17(5-7-18)28-21(23-24-25-28)14-26-9-11-27(12-10-26)22(29)16-3-8-19-20(13-16)32-15-31-19/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyRPTFDNYPGIZFBR-UHFFFAOYSA-N
MW436.47 g/mol
LogP1.75
Rot. Bonds6

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

1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 30938712) has the molecular formula C22H24N6O4 and a molecular weight of 436.47 g/mol. Its IUPAC name is 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Name1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
PubChem CID30938712
Molecular FormulaC22H24N6O4
Molecular Weight436.47 g/mol
Exact Mass436.19
IUPAC Name1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
SMILESCCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1
InChIInChI=1S/C22H24N6O4/c1-2-30-18-6-4-17(5-7-18)28-21(23-24-25-28)14-26-9-11-27(12-10-26)22(29)16-3-8-19-20(13-16)32-15-31-19/h3-8,13H,2,9-12,14-15H2,1H3
InChIKeyRPTFDNYPGIZFBR-UHFFFAOYSA-N
XLogP1.75
TPSA94.84 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.47
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 30938779
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 30938716
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30858415
1,3-benzodioxol-5-yl-[4-(4-ethoxyphenyl)piperazin-1-yl]methanone
CID 113077448
2-(4-ethoxyphenoxy)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937902
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazine
CID 29340042
2-(4-ethoxyphenyl)-1-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937916
1-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 30938818
2-(4-ethoxyphenyl)-1-[4-[[1-(4-fluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]ethanone
CID 30937243
(4-methoxyphenyl)-[4-[[1-(4-methylphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30937802
(4-fluorophenyl)-[4-[[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938400

Frequently Asked Questions

What is the IUPAC name of 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The IUPAC name of 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone (CID 30938712) is 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone.
What is the SMILES notation for 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The canonical SMILES for 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is CCOc1ccc(-n2nnnc2CN2CCN(C(=O)c3ccc4c(c3)OCO4)CC2)cc1.
What is the InChIKey of 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
The InChIKey is RPTFDNYPGIZFBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O4/c1-2-30-18-6-4-17(5-7-18)28-21(23-24-25-28)14-26-9-11-27(12-10-26)22(29)16-3-8-19-20(13-16)32-15-31-19/h3-8,13H,2,9-12,14-15H2,1H3.
What are the key properties of 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone?
1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 436.47 g/mol, XLogP of 1.75, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzodioxol-5-yl-[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 30938712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).