1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

C26H37ClN6O3 — CID 6603115

IUPAC1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(OC)cc2)CC1.Cl
InChIInChI=1S/C26H36N6O3.ClH/c1-7-26(2,3)32-25(27-28-29-32)24(19-8-13-22(34-5)23(18-19)35-6)31-16-14-30(15-17-31)20-9-11-21(33-4)12-10-20;/h8-13,18,24H,7,14-17H2,1-6H3;1H
InChIKeyLGCVGTBSFLMVTJ-UHFFFAOYSA-N
MW517.07 g/mol
LogP4.18
Rot. Bonds9

About 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride

1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (PubChem CID 6603115) has the molecular formula C26H37ClN6O3 and a molecular weight of 517.07 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
PubChem CID6603115
Molecular FormulaC26H37ClN6O3
Molecular Weight517.07 g/mol
Exact Mass516.26
IUPAC Name1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(OC)cc2)CC1.Cl
InChIInChI=1S/C26H36N6O3.ClH/c1-7-26(2,3)32-25(27-28-29-32)24(19-8-13-22(34-5)23(18-19)35-6)31-16-14-30(15-17-31)20-9-11-21(33-4)12-10-20;/h8-13,18,24H,7,14-17H2,1-6H3;1H
InChIKeyLGCVGTBSFLMVTJ-UHFFFAOYSA-N
XLogP4.18
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.07
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride (CID 6603115) is 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccc(OC)cc2)CC1.Cl.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
The InChIKey is LGCVGTBSFLMVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3.ClH/c1-7-26(2,3)32-25(27-28-29-32)24(19-8-13-22(34-5)23(18-19)35-6)31-16-14-30(15-17-31)20-9-11-21(33-4)12-10-20;/h8-13,18,24H,7,14-17H2,1-6H3;1H.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride?
1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride has a molecular weight of 517.07 g/mol, XLogP of 4.18, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-(4-methoxyphenyl)piperazine;hydrochloride is sourced from PubChem (CID 6603115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).