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

C26H34N6O — CID 51360453

IUPAC1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCCCCn1nnnc1C(c1ccc(OC)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H34N6O/c1-3-4-17-32-26(27-28-29-32)25(23-12-14-24(33-2)15-13-23)31-20-18-30(19-21-31)16-8-11-22-9-6-5-7-10-22/h5-15,25H,3-4,16-21H2,1-2H3/b11-8+
InChIKeyVMHFXUKRSQMCQW-DHZHZOJOSA-N
MW446.60 g/mol
LogP3.90
Rot. Bonds10

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

1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360453) has the molecular formula C26H34N6O and a molecular weight of 446.60 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360453
Molecular FormulaC26H34N6O
Molecular Weight446.60 g/mol
Exact Mass446.28
IUPAC Name1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCCCCn1nnnc1C(c1ccc(OC)cc1)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C26H34N6O/c1-3-4-17-32-26(27-28-29-32)25(23-12-14-24(33-2)15-13-23)31-20-18-30(19-21-31)16-8-11-22-9-6-5-7-10-22/h5-15,25H,3-4,16-21H2,1-2H3/b11-8+
InChIKeyVMHFXUKRSQMCQW-DHZHZOJOSA-N
XLogP3.90
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.60
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360453) is 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is CCCCn1nnnc1C(c1ccc(OC)cc1)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is VMHFXUKRSQMCQW-DHZHZOJOSA-N. The full InChI is InChI=1S/C26H34N6O/c1-3-4-17-32-26(27-28-29-32)25(23-12-14-24(33-2)15-13-23)31-20-18-30(19-21-31)16-8-11-22-9-6-5-7-10-22/h5-15,25H,3-4,16-21H2,1-2H3/b11-8+.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 446.60 g/mol, XLogP of 3.90, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-(4-methoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).