1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine

C19H28N6O2 — CID 1448650

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
SMILESCC(C)CCn1nnnc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H28N6O2/c1-15(2)5-6-25-19(20-21-22-25)13-24-9-7-23(8-10-24)12-16-3-4-17-18(11-16)27-14-26-17/h3-4,11,15H,5-10,12-14H2,1-2H3
InChIKeyJPTDVVNRMHIPLG-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.77
Rot. Bonds7

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

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 1448650) has the molecular formula C19H28N6O2 and a molecular weight of 372.47 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
PubChem CID1448650
Molecular FormulaC19H28N6O2
Molecular Weight372.47 g/mol
Exact Mass372.23
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine
SMILESCC(C)CCn1nnnc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C19H28N6O2/c1-15(2)5-6-25-19(20-21-22-25)13-24-9-7-23(8-10-24)12-16-3-4-17-18(11-16)27-14-26-17/h3-4,11,15H,5-10,12-14H2,1-2H3
InChIKeyJPTDVVNRMHIPLG-UHFFFAOYSA-N
XLogP1.77
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]methyl]-4-ethylpiperazine
CID 857816
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-methylpiperazine
CID 1447501
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668249
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317
(2S)-1-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]propan-2-amine
CID 22689438
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-(1,3-benzodioxol-5-ylmethyl)-4-hydroxypiperazine
CID 130380752
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-(1,3-benzodioxol-5-ylmethyl)azepane
CID 765340
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine (CID 1448650) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine is CC(C)CCn1nnnc1CN1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is JPTDVVNRMHIPLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N6O2/c1-15(2)5-6-25-19(20-21-22-25)13-24-9-7-23(8-10-24)12-16-3-4-17-18(11-16)27-14-26-17/h3-4,11,15H,5-10,12-14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 372.47 g/mol, XLogP of 1.77, 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-(3-methylbutyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 1448650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).