1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride

C21H33ClN6O2 — CID 171668213

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
SMILESCCC(c1nnnn1C(C)(C)CC)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C21H32N6O2.ClH/c1-5-17(20-22-23-24-27(20)21(3,4)6-2)26-11-9-25(10-12-26)14-16-7-8-18-19(13-16)29-15-28-18;/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3;1H
InChIKeyADGHZDNFMVZNMP-UHFFFAOYSA-N
MW436.99 g/mol
LogP3.24
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride (PubChem CID 171668213) has the molecular formula C21H33ClN6O2 and a molecular weight of 436.99 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
PubChem CID171668213
Molecular FormulaC21H33ClN6O2
Molecular Weight436.99 g/mol
Exact Mass436.24
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
SMILESCCC(c1nnnn1C(C)(C)CC)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl
InChIInChI=1S/C21H32N6O2.ClH/c1-5-17(20-22-23-24-27(20)21(3,4)6-2)26-11-9-25(10-12-26)14-16-7-8-18-19(13-16)29-15-28-18;/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3;1H
InChIKeyADGHZDNFMVZNMP-UHFFFAOYSA-N
XLogP3.24
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.99
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
CID 3209101
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1R)-1-(1-cyclopentyltetrazol-5-yl)propyl]piperazine
CID 1443230
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methoxyethyl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668249
1-[(1S)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine
CID 1447418
1-[1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-ethylpiperazine chloride
CID 53350700
1-benzyl-4-[1-(1-tert-butyltetrazol-5-yl)propyl]piperazine;hydrochloride
CID 171668184
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1S)-1-(1-cyclopentyltetrazol-5-yl)-3-methylbutyl]piperazine
CID 1443317
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
CID 3229292
1-[(1R)-1-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-3-methylbutyl]-4-ethylpiperazine
CID 1447498
1-benzyl-4-[(1S)-3-methyl-1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]butyl]piperazine
CID 1444378
3-[(S)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606762
3-[(R)-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-(1-tert-butyltetrazol-5-yl)methyl]-7-methyl-1H-quinolin-2-one
CID 28606758

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride (CID 171668213) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride is CCC(c1nnnn1C(C)(C)CC)N1CCN(Cc2ccc3c(c2)OCO3)CC1.Cl.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
The InChIKey is ADGHZDNFMVZNMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O2.ClH/c1-5-17(20-22-23-24-27(20)21(3,4)6-2)26-11-9-25(10-12-26)14-16-7-8-18-19(13-16)29-15-28-18;/h7-8,13,17H,5-6,9-12,14-15H2,1-4H3;1H.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride?
1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride has a molecular weight of 436.99 g/mol, XLogP of 3.24, 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-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride is sourced from PubChem (CID 171668213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).