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

C36H40N6O — CID 91520370

IUPAC1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H40N6O/c1-29-11-9-12-30(2)36(29)41-35(27-40-25-23-39(24-26-40)22-10-17-31-13-5-3-6-14-31)37-38-42(41)33-18-20-34(21-19-33)43-28-32-15-7-4-8-16-32/h3-21,38H,22-28H2,1-2H3
InChIKeyGJZFYRHWGBLGCZ-UHFFFAOYSA-N
MW572.76 g/mol
LogP6.27
Rot. Bonds10

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

1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (PubChem CID 91520370) has the molecular formula C36H40N6O and a molecular weight of 572.76 g/mol. Its IUPAC name is 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.

Molecular Properties

Compound Name1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
PubChem CID91520370
Molecular FormulaC36H40N6O
Molecular Weight572.76 g/mol
Exact Mass572.33
IUPAC Name1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine
SMILESCc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C36H40N6O/c1-29-11-9-12-30(2)36(29)41-35(27-40-25-23-39(24-26-40)22-10-17-31-13-5-3-6-14-31)37-38-42(41)33-18-20-34(21-19-33)43-28-32-15-7-4-8-16-32/h3-21,38H,22-28H2,1-2H3
InChIKeyGJZFYRHWGBLGCZ-UHFFFAOYSA-N
XLogP6.27
TPSA46.58 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.76
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The IUPAC name of 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine (CID 91520370) is 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine.
What is the SMILES notation for 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The canonical SMILES for 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is Cc1cccc(C)c1N1C(CN2CCN(CC=Cc3ccccc3)CC2)=NNN1c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
The InChIKey is GJZFYRHWGBLGCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40N6O/c1-29-11-9-12-30(2)36(29)41-35(27-40-25-23-39(24-26-40)22-10-17-31-13-5-3-6-14-31)37-38-42(41)33-18-20-34(21-19-33)43-28-32-15-7-4-8-16-32/h3-21,38H,22-28H2,1-2H3.
What are the key properties of 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine?
1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine has a molecular weight of 572.76 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2,6-dimethylphenyl)-3-(4-phenylmethoxyphenyl)-2H-tetrazol-5-yl]methyl]-4-(3-phenylprop-2-enyl)piperazine is sourced from PubChem (CID 91520370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).