1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride

C23H35ClN6O3 — CID 6603049

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
SMILESCC(C)CC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C23H34N6O3.ClH/c1-17(2)12-20(23-24-25-26-29(23)15-19-4-3-11-30-19)28-9-7-27(8-10-28)14-18-5-6-21-22(13-18)32-16-31-21;/h5-6,13,17,19-20H,3-4,7-12,14-16H2,1-2H3;1H
InChIKeyOBFYWHJLRMRMRQ-UHFFFAOYSA-N
MW479.03 g/mol
LogP2.91
Rot. Bonds8

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride

1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride (PubChem CID 6603049) has the molecular formula C23H35ClN6O3 and a molecular weight of 479.03 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
PubChem CID6603049
Molecular FormulaC23H35ClN6O3
Molecular Weight479.03 g/mol
Exact Mass478.25
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride
SMILESCC(C)CC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C23H34N6O3.ClH/c1-17(2)12-20(23-24-25-26-29(23)15-19-4-3-11-30-19)28-9-7-27(8-10-28)14-18-5-6-21-22(13-18)32-16-31-21;/h5-6,13,17,19-20H,3-4,7-12,14-16H2,1-2H3;1H
InChIKeyOBFYWHJLRMRMRQ-UHFFFAOYSA-N
XLogP2.91
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.03
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride (CID 6603049) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride is CC(C)CC(c1nnnn1CC1CCCO1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
The InChIKey is OBFYWHJLRMRMRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N6O3.ClH/c1-17(2)12-20(23-24-25-26-29(23)15-19-4-3-11-30-19)28-9-7-27(8-10-28)14-18-5-6-21-22(13-18)32-16-31-21;/h5-6,13,17,19-20H,3-4,7-12,14-16H2,1-2H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride?
1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride has a molecular weight of 479.03 g/mol, XLogP of 2.91, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-ylmethyl)-4-[3-methyl-1-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]butyl]piperazine;hydrochloride is sourced from PubChem (CID 6603049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).