1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine

C32H38N6O — CID 91172040

About 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine

1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91172040) has the molecular formula C32H38N6O and a molecular weight of 522.70 g/mol. Its IUPAC name is 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 91172040
• Molecular Formula: C32H38N6O
• Molecular Weight: 522.70 g/mol
• Exact Mass: 522.31
• IUPAC Name: 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1[C@@H](COCCc1ccccc1)N1CCN(CC=Cc2ccccc2)CC1
• InChI: InChI=1S/C32H38N6O/c1-26-11-9-12-27(2)31(26)38-32(33-34-35-38)30(25-39-24-18-29-15-7-4-8-16-29)37-22-20-36(21-23-37)19-10-17-28-13-5-3-6-14-28/h3-17,30H,18-25H2,1-2H3/t30-/m1/s1
• InChIKey: UEGQEJIUYSRRPC-SSEXGKCCSA-N
• XLogP: 4.91
• TPSA: 59.31 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.70
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91172040) is 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1[C@@H](COCCc1ccccc1)N1CCN(CC=Cc2ccccc2)CC1.

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

The InChIKey is UEGQEJIUYSRRPC-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H38N6O/c1-26-11-9-12-27(2)31(26)38-32(33-34-35-38)30(25-39-24-18-29-15-7-4-8-16-29)37-22-20-36(21-23-37)19-10-17-28-13-5-3-6-14-28/h3-17,30H,18-25H2,1-2H3/t30-/m1/s1.

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

1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 522.70 g/mol, XLogP of 4.91, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-2-(2-phenylethoxy)ethyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91172040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).