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

C31H32N6O — CID 51360403

IUPAC1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1cc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H32N6O/c1-23-10-8-11-24(2)29(23)37-31(32-33-34-37)30(28-22-26-15-6-7-16-27(26)38-28)36-20-18-35(19-21-36)17-9-14-25-12-4-3-5-13-25/h3-16,22,30H,17-21H2,1-2H3/b14-9+
InChIKeyADHPBAAQLYHJCU-NTEUORMPSA-N
MW504.64 g/mol
LogP5.45
Rot. Bonds7

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

1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360403) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360403
Molecular FormulaC31H32N6O
Molecular Weight504.64 g/mol
Exact Mass504.26
IUPAC Name1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCc1cccc(C)c1-n1nnnc1C(c1cc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C31H32N6O/c1-23-10-8-11-24(2)29(23)37-31(32-33-34-37)30(28-22-26-15-6-7-16-27(26)38-28)36-20-18-35(19-21-36)17-9-14-25-12-4-3-5-13-25/h3-16,22,30H,17-21H2,1-2H3/b14-9+
InChIKeyADHPBAAQLYHJCU-NTEUORMPSA-N
XLogP5.45
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.64
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360403) is 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is Cc1cccc(C)c1-n1nnnc1C(c1cc2ccccc2o1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is ADHPBAAQLYHJCU-NTEUORMPSA-N. The full InChI is InChI=1S/C31H32N6O/c1-23-10-8-11-24(2)29(23)37-31(32-33-34-37)30(28-22-26-15-6-7-16-27(26)38-28)36-20-18-35(19-21-36)17-9-14-25-12-4-3-5-13-25/h3-16,22,30H,17-21H2,1-2H3/b14-9+.
What are the key properties of 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 504.64 g/mol, XLogP of 5.45, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-benzofuran-2-yl-[1-(2,6-dimethylphenyl)tetrazol-5-yl]methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).