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

C23H28N6O3 — CID 3210201

IUPAC1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2ccc(OC)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N6O3/c1-3-27-10-12-28(13-11-27)22(18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-20-21(14-17)32-16-31-20/h4-9,14,22H,3,10-13,15-16H2,1-2H3
InChIKeyUSKVSCFHOFGDPL-UHFFFAOYSA-N
MW436.52 g/mol
LogP2.19
Rot. Bonds7

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

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine (PubChem CID 3210201) has the molecular formula C23H28N6O3 and a molecular weight of 436.52 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine
PubChem CID3210201
Molecular FormulaC23H28N6O3
Molecular Weight436.52 g/mol
Exact Mass436.22
IUPAC Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2ccc(OC)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C23H28N6O3/c1-3-27-10-12-28(13-11-27)22(18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-20-21(14-17)32-16-31-20/h4-9,14,22H,3,10-13,15-16H2,1-2H3
InChIKeyUSKVSCFHOFGDPL-UHFFFAOYSA-N
XLogP2.19
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine (CID 3210201) is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine is CCN1CCN(C(c2ccc(OC)cc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine?
The InChIKey is USKVSCFHOFGDPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N6O3/c1-3-27-10-12-28(13-11-27)22(18-5-7-19(30-2)8-6-18)23-24-25-26-29(23)15-17-4-9-20-21(14-17)32-16-31-20/h4-9,14,22H,3,10-13,15-16H2,1-2H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine?
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine has a molecular weight of 436.52 g/mol, XLogP of 2.19, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-ethylpiperazine is sourced from PubChem (CID 3210201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).