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

C29H33ClN6 — CID 91060930

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

1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91060930) has the molecular formula C29H33ClN6 and a molecular weight of 501.08 g/mol. Its IUPAC name is 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

• Compound Name: 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• PubChem CID: 91060930
• Molecular Formula: C29H33ClN6
• Molecular Weight: 501.08 g/mol
• Exact Mass: 500.25
• IUPAC Name: 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
• SMILES: Cc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(Cl)cc1
• InChI: InChI=1S/C29H33ClN6/c1-23-8-6-9-24(2)29(23)35-28(31-32-36(35)27-15-13-26(30)14-16-27)22-34-20-18-33(19-21-34)17-7-12-25-10-4-3-5-11-25/h3-16,32H,17-22H2,1-2H3
• InChIKey: MRHZXZUJPQOSKE-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 37.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.08
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91060930) is 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

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

The canonical SMILES for 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(Cl)cc1.

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

The InChIKey is MRHZXZUJPQOSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN6/c1-23-8-6-9-24(2)29(23)35-28(31-32-36(35)27-15-13-26(30)14-16-27)22-34-20-18-33(19-21-34)17-7-12-25-10-4-3-5-11-25/h3-16,32H,17-22H2,1-2H3.

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

1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 501.08 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-(4-chlorophenyl)-4-(2,6-dimethylphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91060930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).