1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine

C24H30N6O2 — CID 649639

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine
SMILESCC(C)C(c1nnnn1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N6O2/c1-18(2)23(24-25-26-27-30(24)16-19-6-4-3-5-7-19)29-12-10-28(11-13-29)15-20-8-9-21-22(14-20)32-17-31-21/h3-9,14,18,23H,10-13,15-17H2,1-2H3
InChIKeyPQVFJSAIIGKSQK-UHFFFAOYSA-N
MW434.54 g/mol
LogP2.96
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine (PubChem CID 649639) has the molecular formula C24H30N6O2 and a molecular weight of 434.54 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine
PubChem CID649639
Molecular FormulaC24H30N6O2
Molecular Weight434.54 g/mol
Exact Mass434.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine
SMILESCC(C)C(c1nnnn1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C24H30N6O2/c1-18(2)23(24-25-26-27-30(24)16-19-6-4-3-5-7-19)29-12-10-28(11-13-29)15-20-8-9-21-22(14-20)32-17-31-21/h3-9,14,18,23H,10-13,15-17H2,1-2H3
InChIKeyPQVFJSAIIGKSQK-UHFFFAOYSA-N
XLogP2.96
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.54
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine (CID 649639) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine is CC(C)C(c1nnnn1Cc1ccccc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine?
The InChIKey is PQVFJSAIIGKSQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O2/c1-18(2)23(24-25-26-27-30(24)16-19-6-4-3-5-7-19)29-12-10-28(11-13-29)15-20-8-9-21-22(14-20)32-17-31-21/h3-9,14,18,23H,10-13,15-17H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine has a molecular weight of 434.54 g/mol, XLogP of 2.96, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine is sourced from PubChem (CID 649639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).