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

C26H35ClN6O — CID 6603075

IUPAC1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIInChI=1S/C26H34N6O.ClH/c1-19-9-11-22(12-10-19)25(26-27-28-29-32(26)18-23-7-5-17-33-23)31-15-13-30(14-16-31)24-8-4-6-20(2)21(24)3;/h4,6,8-12,23,25H,5,7,13-18H2,1-3H3;1H
InChIKeyQGBONVIJEQHTAS-UHFFFAOYSA-N
MW483.06 g/mol
LogP4.11
Rot. Bonds6

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

1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride (PubChem CID 6603075) has the molecular formula C26H35ClN6O and a molecular weight of 483.06 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
PubChem CID6603075
Molecular FormulaC26H35ClN6O
Molecular Weight483.06 g/mol
Exact Mass482.26
IUPAC Name1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride
SMILESCc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl
InChIInChI=1S/C26H34N6O.ClH/c1-19-9-11-22(12-10-19)25(26-27-28-29-32(26)18-23-7-5-17-33-23)31-15-13-30(14-16-31)24-8-4-6-20(2)21(24)3;/h4,6,8-12,23,25H,5,7,13-18H2,1-3H3;1H
InChIKeyQGBONVIJEQHTAS-UHFFFAOYSA-N
XLogP4.11
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.06
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The IUPAC name of 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride (CID 6603075) is 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The canonical SMILES for 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride is Cc1ccc(C(c2nnnn2CC2CCCO2)N2CCN(c3cccc(C)c3C)CC2)cc1.Cl.
What is the InChIKey of 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
The InChIKey is QGBONVIJEQHTAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O.ClH/c1-19-9-11-22(12-10-19)25(26-27-28-29-32(26)18-23-7-5-17-33-23)31-15-13-30(14-16-31)24-8-4-6-20(2)21(24)3;/h4,6,8-12,23,25H,5,7,13-18H2,1-3H3;1H.
What are the key properties of 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride?
1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride has a molecular weight of 483.06 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-4-[(4-methylphenyl)-[1-(oxolan-2-ylmethyl)tetrazol-5-yl]methyl]piperazine;hydrochloride is sourced from PubChem (CID 6603075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).