1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine

C26H32N6O — CID 53300929

IUPAC1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C26H32N6O/c1-4-5-13-32-26(27-28-29-32)25(23-18-21-11-6-7-12-22(21)33-23)31-16-14-30(15-17-31)24-19(2)9-8-10-20(24)3/h6-12,18,25H,4-5,13-17H2,1-3H3
InChIKeyFFWXPUILOSQSAN-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.75
Rot. Bonds7

About 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine

1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine (PubChem CID 53300929) has the molecular formula C26H32N6O and a molecular weight of 444.58 g/mol. Its IUPAC name is 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine.

Molecular Properties

Compound Name1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
PubChem CID53300929
Molecular FormulaC26H32N6O
Molecular Weight444.58 g/mol
Exact Mass444.26
IUPAC Name1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine
SMILESCCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(c2c(C)cccc2C)CC1
InChIInChI=1S/C26H32N6O/c1-4-5-13-32-26(27-28-29-32)25(23-18-21-11-6-7-12-22(21)33-23)31-16-14-30(15-17-31)24-19(2)9-8-10-20(24)3/h6-12,18,25H,4-5,13-17H2,1-3H3
InChIKeyFFWXPUILOSQSAN-UHFFFAOYSA-N
XLogP4.75
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.75
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-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
The IUPAC name of 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine (CID 53300929) is 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine.
What is the SMILES notation for 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
The canonical SMILES for 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine is CCCCn1nnnc1C(c1cc2ccccc2o1)N1CCN(c2c(C)cccc2C)CC1.
What is the InChIKey of 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
The InChIKey is FFWXPUILOSQSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O/c1-4-5-13-32-26(27-28-29-32)25(23-18-21-11-6-7-12-22(21)33-23)31-16-14-30(15-17-31)24-19(2)9-8-10-20(24)3/h6-12,18,25H,4-5,13-17H2,1-3H3.
What are the key properties of 1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine?
1-[1-benzofuran-2-yl-(1-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine has a molecular weight of 444.58 g/mol, XLogP of 4.75, 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-butyltetrazol-5-yl)methyl]-4-(2,6-dimethylphenyl)piperazine is sourced from PubChem (CID 53300929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).