1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

C29H32N6O2 — CID 51360413

IUPAC1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32N6O2/c1-36-26-14-10-24(11-15-26)28(29-30-31-32-35(29)25-12-16-27(37-2)17-13-25)34-21-19-33(20-22-34)18-6-9-23-7-4-3-5-8-23/h3-17,28H,18-22H2,1-2H3/b9-6+
InChIKeyOUIXOXRKYCGZIU-RMKNXTFCSA-N
MW496.62 g/mol
LogP4.10
Rot. Bonds9

About 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine

1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360413) has the molecular formula C29H32N6O2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360413
Molecular FormulaC29H32N6O2
Molecular Weight496.62 g/mol
Exact Mass496.26
IUPAC Name1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCOc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1
InChIInChI=1S/C29H32N6O2/c1-36-26-14-10-24(11-15-26)28(29-30-31-32-35(29)25-12-16-27(37-2)17-13-25)34-21-19-33(20-22-34)18-6-9-23-7-4-3-5-8-23/h3-17,28H,18-22H2,1-2H3/b9-6+
InChIKeyOUIXOXRKYCGZIU-RMKNXTFCSA-N
XLogP4.10
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.62
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360413) is 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is COc1ccc(C(c2nnnn2-c2ccc(OC)cc2)N2CCN(C/C=C/c3ccccc3)CC2)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is OUIXOXRKYCGZIU-RMKNXTFCSA-N. The full InChI is InChI=1S/C29H32N6O2/c1-36-26-14-10-24(11-15-26)28(29-30-31-32-35(29)25-12-16-27(37-2)17-13-25)34-21-19-33(20-22-34)18-6-9-23-7-4-3-5-8-23/h3-17,28H,18-22H2,1-2H3/b9-6+.
What are the key properties of 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 496.62 g/mol, XLogP of 4.10, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)-[1-(4-methoxyphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).