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

C27H36N6O2 — CID 51360449

IUPAC1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H36N6O2/c1-4-5-17-33-27(28-29-30-33)25(23-14-9-15-24(34-2)26(23)35-3)32-20-18-31(19-21-32)16-10-13-22-11-7-6-8-12-22/h6-15,25H,4-5,16-21H2,1-3H3/b13-10+
InChIKeySVOQNGLVMPQOCN-JLHYYAGUSA-N
MW476.63 g/mol
LogP3.91
Rot. Bonds11

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

1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (PubChem CID 51360449) has the molecular formula C27H36N6O2 and a molecular weight of 476.63 g/mol. Its IUPAC name is 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.

Molecular Properties

Compound Name1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
PubChem CID51360449
Molecular FormulaC27H36N6O2
Molecular Weight476.63 g/mol
Exact Mass476.29
IUPAC Name1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine
SMILESCCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCN(C/C=C/c2ccccc2)CC1
InChIInChI=1S/C27H36N6O2/c1-4-5-17-33-27(28-29-30-33)25(23-14-9-15-24(34-2)26(23)35-3)32-20-18-31(19-21-32)16-10-13-22-11-7-6-8-12-22/h6-15,25H,4-5,16-21H2,1-3H3/b13-10+
InChIKeySVOQNGLVMPQOCN-JLHYYAGUSA-N
XLogP3.91
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.63
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The IUPAC name of 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine (CID 51360449) is 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine.
What is the SMILES notation for 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The canonical SMILES for 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is CCCCn1nnnc1C(c1cccc(OC)c1OC)N1CCN(C/C=C/c2ccccc2)CC1.
What is the InChIKey of 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
The InChIKey is SVOQNGLVMPQOCN-JLHYYAGUSA-N. The full InChI is InChI=1S/C27H36N6O2/c1-4-5-17-33-27(28-29-30-33)25(23-14-9-15-24(34-2)26(23)35-3)32-20-18-31(19-21-32)16-10-13-22-11-7-6-8-12-22/h6-15,25H,4-5,16-21H2,1-3H3/b13-10+.
What are the key properties of 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine?
1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine has a molecular weight of 476.63 g/mol, XLogP of 3.91, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1-butyltetrazol-5-yl)-(2,3-dimethoxyphenyl)methyl]-4-[(E)-3-phenylprop-2-enyl]piperazine is sourced from PubChem (CID 51360449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).