1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine

C24H30N6O2 — CID 649639

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine
SMILESCC(C)C(C1=NN=NN1CC2=CC=CC=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5
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
MW434.50 g/mol
LogP3.50
Rot. Bonds7

About 1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine

1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine (PubChem CID 649639) has the molecular formula C24H30N6O2 and a molecular weight of 434.50 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-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine
PubChem CID649639
Molecular FormulaC24H30N6O2
Molecular Weight434.50 g/mol
Exact Mass434.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-(1-benzyltetrazol-5-yl)-2-methylpropyl]piperazine
SMILESCC(C)C(C1=NN=NN1CC2=CC=CC=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5
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
XLogP3.50
TPSA68.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity581

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine?
The IUPAC name of 1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-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-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine?
The canonical SMILES for 1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine is CC(C)C(C1=NN=NN1CC2=CC=CC=C2)N3CCN(CC3)CC4=CC5=C(C=C4)OCO5.
What is the InChIKey of 1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-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-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine?
1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine has a molecular weight of 434.50 g/mol, XLogP of 3.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-Benzo[1,3]dioxol-5-ylmethyl-4-[1-(1-benzyl-1H-tetrazol-5-yl)-2-methyl-propyl]-piperazine is sourced from PubChem (CID 649639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).