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

C31H36N6 — CID 51360405

IUPAC1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H36N6/c1-25-11-9-12-26(2)30(25)37-31(32-33-34-37)29(19-18-28-15-7-4-8-16-28)36-23-21-35(22-24-36)20-10-17-27-13-5-3-6-14-27/h3-17,29H,18-24H2,1-2H3/b17-10+
InChIKeyZXBFTDWKZPZZAT-LICLKQGHSA-N
MW492.67 g/mol
LogP5.28
Rot. Bonds9

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

1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360405) has the molecular formula C31H36N6 and a molecular weight of 492.67 g/mol. Its IUPAC name is 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360405
Molecular FormulaC31H36N6
Molecular Weight492.67 g/mol
Exact Mass492.30
IUPAC Name1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H36N6/c1-25-11-9-12-26(2)30(25)37-31(32-33-34-37)29(19-18-28-15-7-4-8-16-28)36-23-21-35(22-24-36)20-10-17-27-13-5-3-6-14-27/h3-17,29H,18-24H2,1-2H3/b17-10+
InChIKeyZXBFTDWKZPZZAT-LICLKQGHSA-N
XLogP5.28
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.67
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360405) is 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(CCc1ccccc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is ZXBFTDWKZPZZAT-LICLKQGHSA-N. The full InChI is InChI=1S/C31H36N6/c1-25-11-9-12-26(2)30(25)37-31(32-33-34-37)29(19-18-28-15-7-4-8-16-28)36-23-21-35(22-24-36)20-10-17-27-13-5-3-6-14-27/h3-17,29H,18-24H2,1-2H3/b17-10+.
What are the key properties of 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 492.67 g/mol, XLogP of 5.28, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(2,6-dimethylphenyl)tetrazol-5-yl]-3-phenylpropyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).