1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine

C26H34N6O2 — CID 3209101

IUPAC1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H34N6O2/c1-5-26(3,4)32-25(27-28-29-32)24(21-9-6-19(2)7-10-21)31-14-12-30(13-15-31)17-20-8-11-22-23(16-20)34-18-33-22/h6-11,16,24H,5,12-15,17-18H2,1-4H3
InChIKeyOLLAAICHBRZBRJ-UHFFFAOYSA-N
MW462.60 g/mol
LogP3.76
Rot. Bonds7

About 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine

1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine (PubChem CID 3209101) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
PubChem CID3209101
Molecular FormulaC26H34N6O2
Molecular Weight462.60 g/mol
Exact Mass462.27
IUPAC Name1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1
InChIInChI=1S/C26H34N6O2/c1-5-26(3,4)32-25(27-28-29-32)24(21-9-6-19(2)7-10-21)31-14-12-30(13-15-31)17-20-8-11-22-23(16-20)34-18-33-22/h6-11,16,24H,5,12-15,17-18H2,1-4H3
InChIKeyOLLAAICHBRZBRJ-UHFFFAOYSA-N
XLogP3.76
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.60
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-(1,3-benzodioxol-5-ylmethyl)-4-[1-[1-(2-methylbutan-2-yl)tetrazol-5-yl]propyl]piperazine;hydrochloride
CID 171668213
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-benzyltetrazol-5-yl)-(4-methylphenyl)methyl]piperazine
CID 3209689
1-[(S)-[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-methylpiperazine
CID 1447572
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
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
1-(1,3-benzodioxol-5-ylmethyl)-4-[(1-tert-butyltetrazol-5-yl)-pyridin-2-ylmethyl]piperazine
CID 3229292
1-[[1-(1,3-benzodioxol-5-ylmethyl)tetrazol-5-yl]-(4-chlorophenyl)methyl]-4-ethylpiperazine
CID 3210197
1-benzyl-4-[(R)-(4-ethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]piperazine
CID 51625627
1-ethyl-4-[(S)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]-phenylmethyl]piperazine
CID 1444406
1-(1,3-benzodioxol-5-ylmethyl)-4-[(S)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine;1-(1,3-benzodioxol-5-ylmethyl)-4-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 160595050
3-methyl-1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperidine
CID 3193570
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-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The IUPAC name of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine (CID 3209101) is 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine.
What is the SMILES notation for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The canonical SMILES for 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine is CCC(C)(C)n1nnnc1C(c1ccc(C)cc1)N1CCN(Cc2ccc3c(c2)OCO3)CC1.
What is the InChIKey of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
The InChIKey is OLLAAICHBRZBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-5-26(3,4)32-25(27-28-29-32)24(21-9-6-19(2)7-10-21)31-14-12-30(13-15-31)17-20-8-11-22-23(16-20)34-18-33-22/h6-11,16,24H,5,12-15,17-18H2,1-4H3.
What are the key properties of 1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine?
1-(1,3-benzodioxol-5-ylmethyl)-4-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine has a molecular weight of 462.60 g/mol, XLogP of 3.76, 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-(2-methylbutan-2-yl)tetrazol-5-yl]-(4-methylphenyl)methyl]piperazine is sourced from PubChem (CID 3209101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).