1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine

C30H34N6O — CID 68693822

About 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 68693822) has the molecular formula C30H34N6O and a molecular weight of 494.64 g/mol. Its IUPAC name is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 68693822
• Molecular Formula: C30H34N6O
• Molecular Weight: 494.64 g/mol
• Exact Mass: 494.28
• IUPAC Name: 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: COc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCN(CC=Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H34N6O/c1-23-9-7-10-24(2)28(23)36-30(31-32-33-36)29(26-14-16-27(37-3)17-15-26)35-21-19-34(20-22-35)18-8-13-25-11-5-4-6-12-25/h4-17,29H,18-22H2,1-3H3
• InChIKey: FQYCQBMKUMFSBZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.64
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The IUPAC name of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 68693822) is 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

What is the SMILES notation for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The canonical SMILES for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is COc1ccc(C(c2nnnn2-c2c(C)cccc2C)N2CCN(CC=Cc3ccccc3)CC2)cc1.

What is the InChIKey of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

The InChIKey is FQYCQBMKUMFSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N6O/c1-23-9-7-10-24(2)28(23)36-30(31-32-33-36)29(26-14-16-27(37-3)17-15-26)35-21-19-34(20-22-35)18-8-13-25-11-5-4-6-12-25/h4-17,29H,18-22H2,1-3H3.

What are the key properties of 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine?

1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 494.64 g/mol, XLogP of 4.71, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methoxyphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 68693822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).