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

C29H31N7O2 — CID 90695662

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

1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 90695662) has the molecular formula C29H31N7O2 and a molecular weight of 509.61 g/mol. Its IUPAC name is 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 90695662
• Molecular Formula: C29H31N7O2
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.25
• IUPAC Name: 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1-n1nnnc1-c1c(CN2CCN(CC=Cc3ccccc3)CC2)cccc1[N+](=O)[O-]
• InChI: InChI=1S/C29H31N7O2/c1-22-9-6-10-23(2)28(22)35-29(30-31-32-35)27-25(14-7-15-26(27)36(37)38)21-34-19-17-33(18-20-34)16-8-13-24-11-4-3-5-12-24/h3-15H,16-21H2,1-2H3
• InChIKey: AWJDTCWFXKBDEE-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 93.22 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 90695662) is 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1-n1nnnc1-c1c(CN2CCN(CC=Cc3ccccc3)CC2)cccc1[N+](=O)[O-].

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

The InChIKey is AWJDTCWFXKBDEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O2/c1-22-9-6-10-23(2)28(22)35-29(30-31-32-35)27-25(14-7-15-26(27)36(37)38)21-34-19-17-33(18-20-34)16-8-13-24-11-4-3-5-12-24/h3-15H,16-21H2,1-2H3.

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

1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 509.61 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-nitrophenyl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 90695662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).