1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium

C21H25N6O3+ — CID 7389520

IUPAC1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N6O3/c1-28-18-5-3-2-4-17(18)26-10-8-25(9-11-26)14-21-22-23-24-27(21)13-16-6-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3/p+1
InChIKeyJPXSEVKIIWEVQI-UHFFFAOYSA-O
MW409.47 g/mol
LogP0.36
Rot. Bonds6

About 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium (PubChem CID 7389520) has the molecular formula C21H25N6O3+ and a molecular weight of 409.47 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
PubChem CID7389520
Molecular FormulaC21H25N6O3+
Molecular Weight409.47 g/mol
Exact Mass409.20
IUPAC Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium
SMILESCOc1ccccc1N1CC[NH+](Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C21H24N6O3/c1-28-18-5-3-2-4-17(18)26-10-8-25(9-11-26)14-21-22-23-24-27(21)13-16-6-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3/p+1
InChIKeyJPXSEVKIIWEVQI-UHFFFAOYSA-O
XLogP0.36
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 50.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium with MolForge

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Related Compounds

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-phenylpiperazin-1-ium
CID 7389503
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-(2-methoxyphenyl)piperazine
CID 3210176
(2R)-1-(1,3-benzodioxol-5-ylmethoxy)-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propan-2-ol
CID 7441857
1-(2-ethoxyphenyl)-4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]piperazin-4-ium
CID 7060487
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816
1-(2,5-dimethylphenyl)-4-[[1-[(4-fluorophenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium
CID 7389278
1-[(4-methoxy-3-methylphenyl)methyl]-4-(2-methoxyphenyl)piperazin-1-ium
CID 6944346
1-(1,3-benzodioxol-5-ylmethyl)-4-(2-fluorophenyl)piperazin-1-ium
CID 6944085
2-[4-[[1-[(4-methoxyphenyl)methyl]tetrazol-5-yl]methyl]piperazin-4-ium-1-yl]-1,3-benzothiazole
CID 7130398
2,6-dimethoxy-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]phenol
CID 6961984
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-methoxyphenyl)piperazin-1-ium
CID 6986145
N,N-diethyl-4-[[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]methyl]aniline
CID 7440843

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium (CID 7389520) is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium is COc1ccccc1N1CC[NH+](Cc2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
The InChIKey is JPXSEVKIIWEVQI-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H24N6O3/c1-28-18-5-3-2-4-17(18)26-10-8-25(9-11-26)14-21-22-23-24-27(21)13-16-6-7-19-20(12-16)30-15-29-19/h2-7,12H,8-11,13-15H2,1H3/p+1.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium?
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium has a molecular weight of 409.47 g/mol, XLogP of 0.36, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-(2-methoxyphenyl)piperazin-1-ium is sourced from PubChem (CID 7389520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).