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

C22H26N6O2 — CID 3210185

IUPAC1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N6O2/c1-2-26-10-12-27(13-11-26)21(18-6-4-3-5-7-18)22-23-24-25-28(22)15-17-8-9-19-20(14-17)30-16-29-19/h3-9,14,21H,2,10-13,15-16H2,1H3
InChIKeyMEAANEKLVHGUIE-UHFFFAOYSA-N
MW406.49 g/mol
LogP2.18
Rot. Bonds6

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

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine (PubChem CID 3210185) has the molecular formula C22H26N6O2 and a molecular weight of 406.49 g/mol. Its IUPAC name is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine.

Molecular Properties

Compound Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine
PubChem CID3210185
Molecular FormulaC22H26N6O2
Molecular Weight406.49 g/mol
Exact Mass406.21
IUPAC Name1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine
SMILESCCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C22H26N6O2/c1-2-26-10-12-27(13-11-26)21(18-6-4-3-5-7-18)22-23-24-25-28(22)15-17-8-9-19-20(14-17)30-16-29-19/h3-9,14,21H,2,10-13,15-16H2,1H3
InChIKeyMEAANEKLVHGUIE-UHFFFAOYSA-N
XLogP2.18
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.49
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine?
The IUPAC name of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine (CID 3210185) is 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine.
What is the SMILES notation for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine?
The canonical SMILES for 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine is CCN1CCN(C(c2ccccc2)c2nnnn2Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine?
The InChIKey is MEAANEKLVHGUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O2/c1-2-26-10-12-27(13-11-26)21(18-6-4-3-5-7-18)22-23-24-25-28(22)15-17-8-9-19-20(14-17)30-16-29-19/h3-9,14,21H,2,10-13,15-16H2,1H3.
What are the key properties of 1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine?
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-phenylmethyl]-4-ethylpiperazine has a molecular weight of 406.49 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 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]-phenylmethyl]-4-ethylpiperazine is sourced from PubChem (CID 3210185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).