1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine

C25H32N6O — CID 3209543

IUPAC1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N6O/c1-20-9-11-22(12-10-20)24(25-26-27-28-31(25)19-23-8-5-17-32-23)30-15-13-29(14-16-30)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24H,5,8,13-19H2,1H3
InChIKeyPMLQNPSTGIIPSS-UHFFFAOYSA-N
MW432.57 g/mol
LogP3.07
Rot. Bonds7

About 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine

1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (PubChem CID 3209543) has the molecular formula C25H32N6O and a molecular weight of 432.57 g/mol. Its IUPAC name is 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.

Molecular Properties

Compound Name1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
PubChem CID3209543
Molecular FormulaC25H32N6O
Molecular Weight432.57 g/mol
Exact Mass432.26
IUPAC Name1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine
SMILESCc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1
InChIInChI=1S/C25H32N6O/c1-20-9-11-22(12-10-20)24(25-26-27-28-31(25)19-23-8-5-17-32-23)30-15-13-29(14-16-30)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24H,5,8,13-19H2,1H3
InChIKeyPMLQNPSTGIIPSS-UHFFFAOYSA-N
XLogP3.07
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.57
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-((1-benzyl-1H-tetrazol-5-yl)(4-cyclobutyl-1,4-diazepan-1-yl)methyl)benzyl)morpholine
CID 44159523
1-(2,3-Dimethyl-phenyl)-4-{phenyl-[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-methyl}-piperazine
CID 647989
2-[(1-Cyclohexyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-octahydro-pyrrolo[1,2-a]pyrazine
CID 3193592
4-[[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-(4-trifluoromethyl-phenyl)-methyl]-morpholine
CID 3229145
1-Benzyl-4-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-propyl}-piperazine
CID 6602589
1-(2,3-Dimethyl-phenyl)-4-{[1-(tetrahydro-furan-2-ylmethyl)-1H-tetrazol-5-yl]-p-tolyl-methyl}-piperazine
CID 6603075
4-Benzyl-1-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-2-methyl-propyl}-piperidine
CID 6603490
1-{[1-(2-Methoxy-ethyl)-1H-tetrazol-5-yl]-phenyl-methyl}-4-methyl-piperazine
CID 6603646
1-Benzyl-4-{1-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-pentyl}-piperazine
CID 9549374
4-Methyl-1-[(1-phenethyl-1H-tetrazol-5-yl)-p-tolyl-methyl]-piperidine
CID 9549570
1-Benzyl-4-[[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-(3-trifluoromethyl-phenyl)-methyl]-piperazine
CID 9549581
4-[2-[4-[(1-Tert-butyltetrazol-5-yl)-phenylmethyl]piperazin-1-yl]ethyl]morpholine
CID 53300936

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The IUPAC name of 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine (CID 3209543) is 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine.
What is the SMILES notation for 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The canonical SMILES for 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(Cc3ccccc3)CC2)cc1.
What is the InChIKey of 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
The InChIKey is PMLQNPSTGIIPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N6O/c1-20-9-11-22(12-10-20)24(25-26-27-28-31(25)19-23-8-5-17-32-23)30-15-13-29(14-16-30)18-21-6-3-2-4-7-21/h2-4,6-7,9-12,23-24H,5,8,13-19H2,1H3.
What are the key properties of 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine?
1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine has a molecular weight of 432.57 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine is sourced from PubChem (CID 3209543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).