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

C25H34N6O2 — CID 650880

IUPAC1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H34N6O2/c1-6-25(2,3)31-24(26-27-28-31)23(19-12-13-21(32-4)22(18-19)33-5)30-16-14-29(15-17-30)20-10-8-7-9-11-20/h7-13,18,23H,6,14-17H2,1-5H3
InChIKeyXNUJYPFIDNRFBH-UHFFFAOYSA-N
MW450.59 g/mol
LogP3.75
Rot. Bonds8

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

1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine (PubChem CID 650880) has the molecular formula C25H34N6O2 and a molecular weight of 450.59 g/mol. Its IUPAC name is 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine.

Molecular Properties

Compound Name1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine
PubChem CID650880
Molecular FormulaC25H34N6O2
Molecular Weight450.59 g/mol
Exact Mass450.27
IUPAC Name1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine
SMILESCCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C25H34N6O2/c1-6-25(2,3)31-24(26-27-28-31)23(19-12-13-21(32-4)22(18-19)33-5)30-16-14-29(15-17-30)20-10-8-7-9-11-20/h7-13,18,23H,6,14-17H2,1-5H3
InChIKeyXNUJYPFIDNRFBH-UHFFFAOYSA-N
XLogP3.75
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.59
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-(2-methoxy-phenyl)-piperazine
CID 646026
1-[(2,3-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-phenyl-piperazine
CID 650046
1-[(3,4-Dimethoxy-phenyl)-(1-phenethyl-1H-tetrazol-5-yl)-methyl]-4-methyl-piperazine
CID 654719
1-[(1-tert-Butyl-1H-tetrazol-5-yl)-(2,3-dimethoxy-phenyl)-methyl]-4-cyclohexyl-piperazine
CID 645920
1-(4-Methoxy-phenyl)-4-[1-(1-phenethyl-1H-tetrazol-5-yl)-propyl]-piperazine
CID 646404
1-[1-[1-(1,3-Benzodioxol-5-ylmethyl)tetrazol-5-yl]propyl]-4-(4-fluorophenyl)piperazine
CID 648059
1-[(1-Cyclopentyl-1H-tetrazol-5-yl)-(2,5-dimethoxy-phenyl)-methyl]-4-(4-fluoro-phenyl)-piperazine
CID 649079
1-{(2,4-Dimethoxy-phenyl)-[1-(2-methoxy-ethyl)-1H-tetrazol-5-yl]-methyl}-4-phenyl-piperazine
CID 649413
1-[1-(1-Benzo[1,3]dioxol-5-ylmethyl-1H-tetrazol-5-yl)-propyl]-4-(4-methoxy-phenyl)-piperazine
CID 649584
1-{(3,4-Dimethoxy-phenyl)-[1-(1,1-dimethyl-propyl)-1H-tetrazol-5-yl]-methyl}-4-(3-methoxy-phenyl)-piperazine
CID 650371
1-[(3,4-Dimethoxyphenyl)-[1-(2-methoxyethyl)-5-tetrazolyl]methyl]-2,3-dihydroindole
CID 651316
1-{1-[1-(4-Methoxy-benzyl)-1H-tetrazol-5-yl]-butyl}-4-phenyl-piperazine
CID 651378

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
The IUPAC name of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine (CID 650880) is 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine.
What is the SMILES notation for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
The canonical SMILES for 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine is CCC(C)(C)n1nnnc1C(c1ccc(OC)c(OC)c1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
The InChIKey is XNUJYPFIDNRFBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N6O2/c1-6-25(2,3)31-24(26-27-28-31)23(19-12-13-21(32-4)22(18-19)33-5)30-16-14-29(15-17-30)20-10-8-7-9-11-20/h7-13,18,23H,6,14-17H2,1-5H3.
What are the key properties of 1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine?
1-[(3,4-dimethoxyphenyl)-[1-(2-methylbutan-2-yl)tetrazol-5-yl]methyl]-4-phenylpiperazine has a molecular weight of 450.59 g/mol, XLogP of 3.75, 8 rotatable bonds, 0 hydrogen bond donors, and 8 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-phenylpiperazine is sourced from PubChem (CID 650880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).