1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine

C26H36N6O3 — CID 655137

IUPAC1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
SMILESCCC(C)(C)n1nnnc1C(c1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H36N6O3/c1-7-26(2,3)32-25(27-28-29-32)23(19-17-21(33-4)24(35-6)22(18-19)34-5)31-15-13-30(14-16-31)20-11-9-8-10-12-20/h8-12,17-18,23H,7,13-16H2,1-6H3
InChIKeyZHBHGBPWYPGRGR-UHFFFAOYSA-N
MW480.61 g/mol
LogP3.76
Rot. Bonds9

About 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine

1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine (PubChem CID 655137) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
PubChem CID655137
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Name1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine
SMILESCCC(C)(C)n1nnnc1C(c1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C26H36N6O3/c1-7-26(2,3)32-25(27-28-29-32)23(19-17-21(33-4)24(35-6)22(18-19)34-5)31-15-13-30(14-16-31)20-11-9-8-10-12-20/h8-12,17-18,23H,7,13-16H2,1-6H3
InChIKeyZHBHGBPWYPGRGR-UHFFFAOYSA-N
XLogP3.76
TPSA77.77 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.61
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
The IUPAC name of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine (CID 655137) is 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine is CCC(C)(C)n1nnnc1C(c1cc(OC)c(OC)c(OC)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
The InChIKey is ZHBHGBPWYPGRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-7-26(2,3)32-25(27-28-29-32)23(19-17-21(33-4)24(35-6)22(18-19)34-5)31-15-13-30(14-16-31)20-11-9-8-10-12-20/h8-12,17-18,23H,7,13-16H2,1-6H3.
What are the key properties of 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine?
1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine has a molecular weight of 480.61 g/mol, XLogP of 3.76, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(2-methylbutan-2-yl)tetrazol-5-yl]-(3,4,5-trimethoxyphenyl)methyl]-4-phenylpiperazine is sourced from PubChem (CID 655137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).