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

C30H34N6 — CID 91551545

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

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91551545) has the molecular formula C30H34N6 and a molecular weight of 478.64 g/mol. Its IUPAC name is 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 91551545
• Molecular Formula: C30H34N6
• Molecular Weight: 478.64 g/mol
• Exact Mass: 478.28
• IUPAC Name: 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1ccc([C@@H](c2nnnn2-c2c(C)cccc2C)N2CCN(CC=Cc3ccccc3)CC2)cc1
• InChI: InChI=1S/C30H34N6/c1-23-14-16-27(17-15-23)29(30-31-32-33-36(30)28-24(2)9-7-10-25(28)3)35-21-19-34(20-22-35)18-8-13-26-11-5-4-6-12-26/h4-17,29H,18-22H2,1-3H3/t29-/m0/s1
• InChIKey: RJCGPXVTVQVISQ-LJAQVGFWSA-N
• XLogP: 5.01
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.64
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91551545) is 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1ccc([C@@H](c2nnnn2-c2c(C)cccc2C)N2CCN(CC=Cc3ccccc3)CC2)cc1.

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

The InChIKey is RJCGPXVTVQVISQ-LJAQVGFWSA-N. The full InChI is InChI=1S/C30H34N6/c1-23-14-16-27(17-15-23)29(30-31-32-33-36(30)28-24(2)9-7-10-25(28)3)35-21-19-34(20-22-35)18-8-13-26-11-5-4-6-12-26/h4-17,29H,18-22H2,1-3H3/t29-/m0/s1.

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

1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 478.64 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(R)-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-(4-methylphenyl)methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91551545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).